95771 <common-name>[Bis[(trifluoromethyl)sulphonyl]methyl]benzene</common-name> <description>[Bis[(trifluoromethyl)sulphonyl]methyl]benzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C9H6F6O4S2 and an average molecular weight of 356.25 g/mol.</description> <cas>40906-82-9</cas> <pubchem-id>162441</pubchem-id> <chemical-formula>C9H6F6O4S2</chemical-formula> <weight>356.3</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">2026-04-05T03:39:59Z</created-at> <updated-at type="dateTime">2026-08-25T18:00:18Z</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>FC(F)(F)S(=O)(=O)C(C1=CC=CC=C1)S(=O)(=O)C(F)(F)F</moldb-smiles> <moldb-formula>C9H6F6O4S2</moldb-formula> <moldb-inchi>InChI=1/C9H6F6O4S2/c10-8(11,12)20(16,17)7(6-4-2-1-3-5-6)21(18,19)9(13,14)15/h1-5,7H</moldb-inchi> <moldb-inchikey>ZMWKYYJODBYKHO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">356.25</moldb-average-mass> <moldb-mono-mass type="decimal">355.96117</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3</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>CHEM091664</chemdb-id> <dsstox-id>DTXSID2068262</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00057783</susdat-id> <iupac>bis(trifluoromethylsulfonyl)methylbenzene</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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass nil="true"/> <paper-count type="integer">90</paper-count> <sync-id>CED0019583</sync-id> <structure-inchikey>ZMWKYYJODBYKHO-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000200000000002000000000000000000100000000040000000000000000000000000000020000000004000000000000000000000000000000000000010000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000800000002000000000000000000100000000000000000000000000000000000000000400080000000000000000040000080000000000000000000000000400000000000000000000000000000000000000000200400000000000000001000000000040000000000000800000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>70044000812682208000036001a820001000140001252010a03000408220484c44020010118000000100410800c0000004200224428c32050008653980a04000c7110480128004010090104012e202000804c58051301f3640040562400202058c304427004c120840000080dc940000348080520101c0061508044042118006005010180ef482080c062240082d0288191c08124c421682020008000040408441d110800030c20000000860017c65148ac000028d410840501002900c400a12a00010a424900202198000801711028100010010030070000f000000280802009028413418818020000000011012288000100430804200065300101052000002</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAVAAAAFQAAAIABCQAgAAAAAQYAIAAAAAQJ ACAAAAABCQAgAAAAARAAIAAAAAYIACgAAAADAggAKAAAAAMCBgBgAAAAAwEG QCgAAAADBAZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQZA aAAAAAMDARAAIAAAAAYIACgAAAADAggAKAAAAAMCBgAgAAAABAkAIAAAAAEJ ACAAAAABCQAgAAAAAQsAAQABAgABAwABBAAEBQgCBAYIAgQHAAcIAAgJaAwJ CmgMCgtoDAsMaAwMDWgMBw4ADg8IAg4QCAIOEQAREgAREwARFAANCGgMQgEA AAAGCA0MCwoJFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:36:36Z</structure-indexed-at> </compound>