287590 <common-name>3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid</common-name> <description>3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonic acid belongs to the benzimidazoles, a class of organoheterocyclic compounds within the organic compounds. It has the formula C13H16F3N2O3S+ and an average molecular weight of 337.34 g/mol.</description> <cas nil="true"/> <pubchem-id>110234</pubchem-id> <chemical-formula>C13H16F3N2O3S+</chemical-formula> <weight>337.34</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">2026-08-28T00:07:08Z</created-at> <updated-at type="dateTime">2026-08-28T00:07:08Z</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=[N+](C2=C(N1CCCS(=O)(=O)O)C=C(C=C2)C(F)(F)F)C</moldb-smiles> <moldb-formula>C13H16F3N2O3S+</moldb-formula> <moldb-inchi>InChI=1S/C13H15F3N2O3S/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21/h4-5,8H,3,6-7H2,1-2H3/p+1</moldb-inchi> <moldb-inchikey>TTXYBYYCMISBGU-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">337.083373</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</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>CHEM283483</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-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-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>Benzimidazoles</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0239368</sync-id> <structure-inchikey>TTXYBYYCMISBGU-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>400000000800000002000000000000000000000000000020000000000000000000000000003020001000000000000000000000001000040000000000000000000000000008000000000000020000040001000000000000000040000000000214000000000000000100000000000400100800000000000000000000000000040000008004000000000004000004000000000000000000200080000000000000000000000000000080000040040000000040000080000000000200000000000000000000000080000000000408000000000002000000200000000000000000000000000000040000000010000800000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAWAAAAFwAAAIABBgBgAAAAAQMGQCgAAAAD BAdgKgAAAAEDBAZAKAAAAAMEBkAoAAAAAwQHQCgAAAADAwYAYAAAAAICBgBg AAAAAgIGAGAAAAACAhAAIAAAAAYIACgAAAADAggAKAAAAAMCCABgAAAAAQEG QGgAAAADAwEGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQYAIAAAAAQJACAA AAABCQAgAAAAAQkAIAAAAAEGAGAAAAABAwsAAQABAmgMAgNoDAMEaAwEBWgM BQYABgcABwgACAkACQoIAgkLCAIJDAAEDWgMDQ5oDA4PaAwPEGgMDhEAERIA ERMAERQAAhUABQFoDBADaAxCAgAAAAUBAgMEBQYNDg8QAwQXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:54Z</structure-indexed-at> </compound>