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4-ethylsulfonylnaphthalene-1-sulfonamide

fo-5f9d49d750e477a5

Identity

Type
Neutral molecule
CAS
842-00-2
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-ethylsulfonylnaphthalene-1-sulfonamide

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BLQOLXMZXQXGOL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H13NO4S2/c1-2-18(14,15)11-7-8-12(19(13,16)17)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H2,13,16,17)
IUPAC name chemrof:IUPAC_name 4-ethylsulfonylnaphthalene-1-sulfonamide
Molecular formula chemrof:molecular_formula C12H13NO4S2
Molecular mass chemrof:molecular_mass 299.373
Monoisotopic mass chemrof:monoisotopic_mass 299.0286
SMILES string chemrof:smiles_string CCS(=O)(=O)c1ccc(S(N)(=O)=O)c2ccccc12

Known URLs

6

Where 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=842-00-2 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9020613 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RZF8EV6BVY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.575J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13296 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q63088207 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
172ad9fe-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-a970-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3eb6150b-e91a-42f7-bacb-eba4470eb9e0 Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a96f-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a971-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a96e-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a96c-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-a294-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a96d-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a973-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a295-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-a972-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
106c1518557daf42933a5e4234b3dadeb0863783 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-a293-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5f9d49d750e477a5",
  "prefLabel": [
    {
      "@value": "4-ethylsulfonylnaphthalene-1-sulfonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Naphthalenesulfonamide, 4-(ethylsulfonyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=842-00-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(Ethylsulfonyl)-1-naphthalenesulfonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=842-00-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(Ethylsulfonyl)naphthalene-1-sulfonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Ethylsulphonylnaphthalene-1-sulfonamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "source_flow_name"
      }
    }
  ],
  "properties": {
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      "@value": [
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      ],
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
      "provenance": [
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        },
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        ]
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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      },
      "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": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N"
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        },
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      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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    },
    {
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    },
    {
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        ],
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-a293-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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