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2-chloro-4-(methylsulfonyl)benzoic Acid

fo-23b75f96da415ee2

Identity

Type
Neutral molecule
CAS
53250-83-2
EC
406-520-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-chloro-4-(methylsulfonyl)benzoic Acid

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CTTWSFIIFMWHLQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
IUPAC name chemrof:IUPAC_name 2-chloro-4-(methylsulfonyl)benzoic Acid
Molecular formula chemrof:molecular_formula C8H7ClO4S
Molecular mass chemrof:molecular_mass 234.66
Monoisotopic mass chemrof:monoisotopic_mass 233.975357
SMILES string chemrof:smiles_string CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1

Known URLs

9

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=53250-83-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.811 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.158.248 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10201364 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PM45Q33ZR6 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J416.778C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/735863 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=607243 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q72455278 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a57574b0-38b0-4fd4-a98b-ebb16b7bd837 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4578601e-2786-4c01-b452-3d300deb0d7b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0accf60f-755e-4585-a7e8-d07d48d41df3 Environmental → Air → Indoor EF 3.1 kg 4
ab7c9416-3bc0-46db-a67e-36f91c99fdf0 Environmental → Air → Long-term EF 3.1 kg 0
031a4be3-73c8-4236-bf13-f3d8541999f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
45c68222-7811-4017-91c3-7bf6c027194b Environmental → Air → Unknown EF 3.1 kg 4
88ba94d8-5f29-4573-ab16-973923f0cc37 Environmental → Ground → Agricultural EF 3.1 kg 4
64159d0e-f77d-46d7-8343-9dd8eb7ad93e Environmental → Ground → Non-agricultural EF 3.1 kg 4
ca2b0119-ca47-4a4a-a4c0-5a52cde2cd45 Environmental → Ground → Unknown EF 3.1 kg 4
e55c3a55-4224-4853-90f3-a58b8ca966f4 Environmental → Water → Long-term EF 3.1 kg 0
69abd31f-e99f-4c09-b38f-3add46ccc8d0 Environmental → Water → Ocean EF 3.1 kg 4
319b8504-fe04-4030-b3b9-d2d58dab2fe8 Environmental → Water → Surface water EF 3.1 kg 4
72327ada-65f0-42b7-ba46-c66dc9b2a0c5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-23b75f96da415ee2",
  "prefLabel": [
    {
      "@value": "2-chloro-4-(methylsulfonyl)benzoic Acid",
      "@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": [
    {
      "@value": "Benzoic acid, 2-chloro-4-(methylsulfonyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:53250-83-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=53250-83-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H7ClO4S"
      ],
      "attested_by": {
        "C8H7ClO4S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CTTWSFIIFMWHLQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
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        }
      ]
    },
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
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        },
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      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)"
      ],
      "provenance": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
        "2-chloro-4-(methylsulfonyl)benzoic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "2-chloro-4-(methylsulfonyl)benzoic Acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
          ]
        }
      ],
      "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": [
        233.975357
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1"
          ]
        }
      ],
      "attested_by": {
        "233.975357": [
          "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=J416.778C",
      "provenance": {
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        "prov:hadPrimarySource": [
          "CID:735863;CAS:53250-83-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[53250-83-2]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72455278",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "CID:735863;CAS:53250-83-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[53250-83-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "031a4be3-73c8-4236-bf13-f3d8541999f3",
    "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": {
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      "@value": [
        "53250-83-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=53250-83-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "cas_numbers"
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    },
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      "rdfs:seeAlso": [
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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