101820 <common-name>Sodium 3-[(1,1-dimethylethyl)-2-hydroxyphenoxy]propanesulphonate</common-name> <description>Sodium 3-[(1,1-dimethylethyl)-2-hydroxyphenoxy]propanesulphonate belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. This organic acid and derivative has the formula C13H22O5S and an average molecular weight of 310.34 g/mol.</description> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C13H22O5S</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">2026-04-05T08:53:42Z</created-at> <updated-at type="dateTime">2026-04-05T08:53:42Z</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+].CC(C)(C)C1=C(O)C(OCCCS([O-])(=O)=O)=CC=C1</moldb-smiles> <moldb-formula>C13H22O5S</moldb-formula> <moldb-inchi>InChI=1/C13H22O5S.Na/c1-12(2,3)13(14)8-5-4-7-11(13)18-9-6-10-19(15,16)17;/h4-5,7-8,11,14H,6,9-10H2,1-3H3,(H,15,16,17);/q;+1/p-1</moldb-inchi> <moldb-inchikey>OESCGKXWJAHDRS-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">310.34</moldb-average-mass> <moldb-mono-mass type="decimal">290.1187948</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>CHEM097713</chemdb-id> <dsstox-id>DTXSID80239679</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00065156</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Organic sulfonic acids and derivatives</klass> <subklass>Organosulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0160620</sync-id> <structure-inchikey>ZZBCRQJQLKNSIF-UHFFFAOYSA-M</structure-inchikey> <structure-fingerprint>40000000000000000800000002000000000000000000000200000000000000000000000000000000004020000000000800000100000000000000040000000000000000000000000000000000002000020000000000100001000000000100000000000010000000000000000000000000010000000000000000000000000000001000040000000800000000000200000000000000000040000000000000000000000040000001000000000080000002100008000080000080000000002000000000000000000002000000000000000000000000000000010000200000000000000000000000000000040000000010000000000000020000000000040000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� �������`������� ������`�������`������@(������@(�������h�������@(�������(�������`�������`�������`������� ����� "���ÿ���(�������(������@h�������@h�������@h���������������������h��� ��h�� � ������ � �� ��� �����h���h���h���h�B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:40:04Z</structure-indexed-at> </compound>