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Benzenesulfonic Acid, C10-13-alkyl Derivs., Sodium Salts
| Flow Object ID | fo-278a53490a6c9cc8 | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
||||||
| Alt Labels |
|
||||||
| CAS Numbers |
68411-30-3
|
||||||
| EC Numbers |
270-115-0
|
||||||
| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 0a15b254-7876-4b28-bec3-a0235aaaef43 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
BBXSRNGXHHCIMV-UHFFFAOYSA-M, IIYODLPYXMDWMV-UHFFFAOYSA-M
|
| InChI |
InChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)20(17,18)19;/h10,12-14H,2-9,11H2,1H3,(H,17,18,19);/q;+1/p-1, InChI=1S/C17H28O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20;/h12-15H,2-11H2,1H3,(H,18,19,20);/q;+1/p-1
|
| IUPAC name |
sodium 3-decylbenzenesulfonate, sodium 3-decylbesylate, sodium 4-undecylbenzenesulfonate, sodium 4-undecylbesylate
|
| Molecular formula |
C16H25NaO3S, C17H27NaO3S
|
| Molecular mass |
320.43
|
| Monoisotopic mass |
320.14221
|
| SMILES |
CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+], CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], CCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.442A
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.461H
- https://chem.echa.europa.eu/100.063.721
- https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1602
- https://commonchemistry.cas.org/detail?cas_rn=68411-30-3
- https://pubchem.ncbi.nlm.nih.gov/compound/23671432
- https://pubchem.ncbi.nlm.nih.gov/compound/57518580
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
18bfcddf… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
ee1ab19a… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
3c0ebb11… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
3be00954… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
833e6c1c… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
92bb8ed0… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
0d75550e… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
a32dc443… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
0a15b254… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
963b216e… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
e8c35a8a… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
0a15b254… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
0a15b254… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
0d75550e… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
0d75550e… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
18bfcddf… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
18bfcddf… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
3be00954… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
3be00954… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
3c0ebb11… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
3c0ebb11… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
4bb9acfb… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
4bb9acfb… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
833e6c1c… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
833e6c1c… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
92bb8ed0… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
92bb8ed0… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
963b216e… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
963b216e… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
a32dc443… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
a32dc443… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
e8c35a8a… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
e8c35a8a… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
ee1ab19a… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
ee1ab19a… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
f3e0d287… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68411-30-3","https://commonchemistry.cas.org/detail?cas_rn=68411-30-3"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; cas=68411-30-3; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts; object_uuid=fo-278a53490a6c9cc8 |
f3e0d287… |
cas_match_labels |
— |
{"68411-30-3":"exactMatch"} |
group_key=benzenesulfonicacid,c10-13-alkylderivs.,sodiumsalts||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'68411-30-3': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-278a53490a6c9cc8: {'68411-30-3': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-278a53490a6c9cc8",
"prefLabel": [
{
"@value": "Benzenesulfonic Acid, C10-13-alkyl Derivs., Sodium Salts",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Benzenesulfonic acid, C<sub>10-13</sub>-alkyl derivs., sodium salts",
"@language": "en",
"@lang": "en",
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
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}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C16H25NaO3S",
"C17H27NaO3S"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
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],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"BBXSRNGXHHCIMV-UHFFFAOYSA-M",
"IIYODLPYXMDWMV-UHFFFAOYSA-M"
],
"rdfs:label": "InChIKey",
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{
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"prov:hadPrimarySource": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]",
"CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]",
"CCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1.[Na+]"
],
"rdfs:label": "SMILES",
"provenance": [
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],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C16H26O3S.Na/c1-2-3-4-5-6-7-8-9-11-15-12-10-13-16(14-15)20(17,18)19;/h10,12-14H,2-9,11H2,1H3,(H,17,18,19);/q;+1/p-1",
"InChI=1S/C17H28O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20;/h12-15H,2-11H2,1H3,(H,18,19,20);/q;+1/p-1"
],
"rdfs:label": "InChI",
"provenance": [
{
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],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)[O-].[Na+]"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
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