3-(trifluoromethyl)pyridine-2-sulfonamide
fo-d2f35dac98b2a097
Identity
- Type
- Neutral molecule
- CAS
- 104040-76-8
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 52 across every transformer
Structure
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | HGJUZHZBAAXGPP-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13) |
| IUPAC name chemrof:IUPAC_name | 3-(trifluoromethyl)pyridine-2-sulfonamide |
| Molecular formula chemrof:molecular_formula | C6H5F3N2O2S |
| Molecular mass chemrof:molecular_mass | 226.179 |
| Monoisotopic mass chemrof:monoisotopic_mass | 226.002383 |
| SMILES string chemrof:smiles_string | NS(=O)(=O)c1ncccc1C(F)(F)F |
Known URLs
5Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=104040-76-8 | enrich_references.consensus_cas_link |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID10552368 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J268.474H | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/13910921 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q82432566 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| bbd8b77c-d9f7-479c-84a8-d117fd949c79 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 989cb7e9-314d-453a-a6ec-0d6d2baf6345 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 1cc5dc57-1f92-4081-8ea3-0e2497959ff0 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 6cd97f5c-5820-4ef4-82af-d9815f201d65 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| a72e60d5-f5c0-4d30-a757-db5766fa263a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 24be9a4f-703c-4075-b45e-cbdbb3a7de23 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 1fda05ce-335a-4af8-a302-a33112d4731d | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 709b7b02-7122-4e98-b5ee-e36838ecd493 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| ee76149f-bec1-470c-ae41-13b9d907e5cb | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| c01130e3-3f34-4f31-b233-a8caaf863c55 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 54e8fd77-a6e3-4bc6-8f08-df02cd74a6e6 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 727ec1b5-701c-4561-975d-32d7bd23405b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| dba71d7e-4455-465c-85f0-c9964e6fc787 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (52 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-d2f35dac98b2a097",
"prefLabel": [
{
"@value": "3-(trifluoromethyl)pyridine-2-sulfonamide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H5F3N2O2S"
],
"attested_by": {
"C6H5F3N2O2S": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HGJUZHZBAAXGPP-UHFFFAOYSA-N"
],
"attested_by": {
"HGJUZHZBAAXGPP-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(trifluoromethyl)pyridine-2-sulfonamide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
],
"attested_by": {
"NS(=O)(=O)c1ncccc1C(F)(F)F": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(trifluoromethyl)pyridine-2-sulfonamide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
],
"attested_by": {
"InChI=1S/C6H5F3N2O2S/c7-6(8,9)4-2-1-3-11-5(4)14(10,12)13/h1-3H,(H2,10,12,13)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-(trifluoromethyl)pyridine-2-sulfonamide"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(trifluoromethyl)pyridine-2-sulfonamide"
]
},
"attested_by": {
"3-(trifluoromethyl)pyridine-2-sulfonamide": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
226.179
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=C(N=C1)S(=O)(=O)N)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
],
"attested_by": {
"226.179": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
226.002383
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=CC(=C(N=C1)S(=O)(=O)N)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"NS(=O)(=O)c1ncccc1C(F)(F)F"
]
}
],
"attested_by": {
"226.002383": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J268.474H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921;CAS:104040-76-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=104040-76-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"104040-76-8"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID10552368",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921;CAS:104040-76-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13910921",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921;CAS:104040-76-8"
],
"prov:wasDerivedFrom": "pubchem.by_cas[104040-76-8]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q82432566",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13910921;CAS:104040-76-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104040-76-8]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1cc5dc57-1f92-4081-8ea3-0e2497959ff0",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"104040-76-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=104040-76-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=104040-76-8"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works