19091 <common-name>Sodium 2,5-dimethylbenzenesulfonate</common-name> <description>Sodium 2,5-dimethylbenzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C8H9NaO3S and is categorized under the superclass of benzenoids. The average molecular weight of this compound is 208.21 g/mol.</description> <cas>827-19-0</cas> <pubchem-id>23691974</pubchem-id> <chemical-formula>C8H9NaO3S</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T04:48:35Z</created-at> <updated-at type="dateTime">2026-04-05T17:39:52Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[Na+].CC1=CC(=C(C)C=C1)S([O-])(=O)=O</moldb-smiles> <moldb-formula>C8H9NaO3S</moldb-formula> <moldb-inchi>InChI=1S/C8H10O3S.Na/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1</moldb-inchi> <moldb-inchikey>SDCULNUHRZODAC-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">208.21</moldb-average-mass> <moldb-mono-mass type="decimal">208.0170096</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM017986</chemdb-id> <dsstox-id>DTXSID5044578</dsstox-id> <toxcast-id>44578</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00079564</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>57.199999999999996</moldb-polar-surface-area> <moldb-refractivity>45.64120000000001</moldb-refractivity> <moldb-polarizability>17.984783707042745</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>-1.9395025745086745</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.37</moldb-alogps-logp> <moldb-alogps-logs>-2.04</moldb-alogps-logs> <moldb-alogps-solubility>1.92e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer">2</paper-count> <sync-id>CED0053664</sync-id> <structure-inchikey>SDCULNUHRZODAC-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>800000008000000000000001000000000000000000000000000020000000000800000000000000000000000000000000000000000000000000000000000000020000000000000001000000000000000000000000000100000000000100000000000000000000000000000000004000000000040000000000000000000000000000000000000040000000000000000000000040000000000000000080100000000000000000000080020000000000000000000000000000000000000000000000000100000002000000200000000000000000100000000000040000000000000020000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADAAAAIABCyAKAAAAAQEGAGAAAAAB AwZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQGQCgAAAADBAYAYAAAAAEDBkBo AAAAAwMBBkBoAAAAAwMBEAAgAAAABgggIgAAAP8BCAAoAAAAAwIIACgAAAAD AgsBAgACA2gMAwRoDAQFaAwFBgAFB2gMBwhoDAQJAAkKAAkLCAIJDAgCCAJo DEIBAAAABgIIBwUEAxcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:07:27Z</structure-indexed-at> </compound>