284419 <common-name>3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid</common-name> <description>3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid belongs to the benzoxazoles, a class of organoheterocyclic compounds within the organic compounds. It has the formula C12H16NO4S+ and an average molecular weight of 270.33 g/mol.</description> <cas nil="true"/> <pubchem-id>112428</pubchem-id> <chemical-formula>C12H16NO4S+</chemical-formula> <weight>270.33</weight> <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">2026-08-27T20:03:18Z</created-at> <updated-at type="dateTime">2026-08-27T20:03:18Z</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>CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C</moldb-smiles> <moldb-formula>C12H16NO4S+</moldb-formula> <moldb-inchi>InChI=1S/C12H15NO4S/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1</moldb-inchi> <moldb-inchikey>ZKSJRECMNSQHIZ-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">270.0800042</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.8</logp> <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>CHEM280312</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid</iupac> <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>Organoheterocyclic compounds</superklass> <klass>Benzoxazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0236293</sync-id> <structure-inchikey>ZKSJRECMNSQHIZ-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>c00000000000000000000000000000000000001040000000000000000000000001020000000000000000000000008001000040000000000200000000000000008000000000000020800000000000000001000000000800000000010000000000000000100000000000000000000000000000000004000000000040000000004000000000000000000000000000000400000000000000000000000000000040000000080000040000000000000000080000000000000000000000000000000800000000000000008140000000002000080200000000000000a00100000000000040000000010000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAASAAAAEwAAAIABBgBgAAAAAQMGQCgAAAAD BAZAaAAAAAMDAQZAKAAAAAMEBkAoAAAAAwQGQGgAAAADAwEGQGgAAAADAwEI QCgAAAADAgZAKAAAAAMEB2AqAAAAAQMEBgBgAAAAAgIGAGAAAAACAgYAYAAA AAICEAAgAAAABggAKAAAAAMCCAAoAAAAAwIIAGAAAAABAQYAYAAAAAEDCwAB AAECaAwCA2gMAwRoDAQFaAwFBmgMBAdoDAcIaAwICWgMCQoACgsACwwADA0A DQ4IAg0PCAINEAAIEQAGAWgMCQNoDEICAAAABgEGBQQDAgUHBAMJCBcEAAAA AAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:58:42Z</structure-indexed-at> </compound>