284390 <common-name>(1-cyano-2,2-dimethylpropyl) benzenesulfonate</common-name> <description>(1-cyano-2,2-dimethylpropyl) benzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C12H15NO3S and an average molecular weight of 253.32 g/mol. This compound is further classified within the superclass of benzenoids.</description> <cas>28695-57-0</cas> <pubchem-id>3310313</pubchem-id> <chemical-formula>C12H15NO3S</chemical-formula> <weight>253.32</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">2026-08-27T20:01:32Z</created-at> <updated-at type="dateTime">2026-08-27T20:01:32Z</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>CC(C)(C)C(C#N)OS(=O)(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C12H15NO3S</moldb-formula> <moldb-inchi>InChI=1S/C12H15NO3S/c1-12(2,3)11(9-13)16-17(14,15)10-7-5-4-6-8-10/h4-8,11H,1-3H3</moldb-inchi> <moldb-inchikey>UNQLWMJMFDTPOL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">253.0772645</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</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>CHEM280283</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>(1-cyano-2,2-dimethylpropyl) benzenesulfonate</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>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0236267</sync-id> <structure-inchikey>UNQLWMJMFDTPOL-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000000080002000001000000000002000002000000000000000000000000001000000020000000004800000010000000000000000000000000000000000000100000000000000000020000020000100000000000001000000000200000000000000000000000000000000000000000000000000000000000000000040000000800000000000000000000000000100000000000100000000000000000000000000000040088000000000000000000000080000000000000000000000000000000000000000000000000000000000000000000200000400000000002000000000000040000000000020000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAARAAAAEQAAAIABBgBgAAAAAQMGACAAAAAE BgBgAAAAAQMGAGAAAAABAwYAYAAAAAMBBgAoAAAAAgQHACgAAAACAwgAIAAA AAIQACAAAAAGCAAoAAAAAwIIACgAAAADAgZAKAAAAAMEBkBoAAAAAwMBBkBo AAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBBkBoAAAAAwMBCwABAAECAAEDAAEE AAQFAAUGCAMEBwAHCAAICQgCCAoIAggLAAsMaAwMDWgMDQ5oDA4PaAwPEGgM EAtoDEIBAAAABgsQDw4NDBcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:58:40Z</structure-indexed-at> </compound>