Consensus flow list

Sodium Tridecylbenzenesulphonate

fo-6f142d2bbb0d97a5

Identity

Type
Chemical salt
CAS
26248-24-8
EC
247-536-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sodium Tridecylbenzenesulphonate

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AFYPNTUHYMOABW-UHFFFAOYSA-M, DUXXGJTXFHUORE-UHFFFAOYSA-M, XZZDWCJZCAQFDF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22;/h14-17H,2-13H2,1H3,(H,20,21,22);/q;+1/p-1, InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);/q;+1/p-1, InChI=1S/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19;/h12-14,16-17H,2-11,15,18H2,1H3;
IUPAC name chemrof:IUPAC_name sodium 2-tridecylbenzenesulfonate, sodium 2-tridecylbesylate, sodium 4-tridecylbenzenesulfonate, sodium 4-tridecylbesylate
Molecular formula chemrof:molecular_formula C19H31NaO3S, C19H32NaO3S
SMILES string chemrof:smiles_string CCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].[Na+], CCCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1.[Na]

Known URLs

10

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=26248-24-8 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/781Q09CX7V enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CV34Z63U2I enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.478B enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.488J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23670593 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23699607 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57376402 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27266629 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27275831 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4a9c1302-827b-4402-ba7b-5327a20ce1bc Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f16e144f-944b-48ed-bc3e-d455e95557b5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
94b33144-d0e7-4ac2-a1c5-b2dcae1c4c41 Environmental → Air → Indoor EF 3.1 kg 2
92cc4b28-0ee3-4f2b-8729-1aebb616fdc9 Environmental → Air → Long-term EF 3.1 kg 0
e85ac649-db16-4039-ad50-0ba4e9bd6490 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
13f5ad07-8b1b-4d00-b7dc-ef840d6d5d8e Environmental → Air → Unknown EF 3.1 kg 2
25cc33c2-a5b9-4506-9189-77ae6306912f Environmental → Ground → Agricultural EF 3.1 kg 2
ec8bfd94-2e86-47ab-8659-b8bbae7cf459 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3494406a-cce8-4340-a675-a89b2d768b09 Environmental → Ground → Unknown EF 3.1 kg 2
0c4f7ae2-313c-4823-bd6b-4aeaa6610cc3 Environmental → Water → Long-term EF 3.1 kg 0
bc1be29e-d2b0-44d3-a80b-8f467e135fd4 Environmental → Water → Ocean EF 3.1 kg 2
7a6ba17c-cfef-4ff0-ab00-5f78f4770734 Environmental → Water → Surface water EF 3.1 kg 2
b996dc16-1b8e-47f0-aecf-2460344a3d28 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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