68254 <common-name>Acetonitrile, [(phenylsulfonyl)oxy]-</common-name> <description>Acetonitrile, [(phenylsulfonyl)oxy]- belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the formula C8H7N1O3S1. The compound has an average molecular weight of 197.21 g/mol.</description> <cas>10531-13-2</cas> <pubchem-id>82705</pubchem-id> <chemical-formula>C8H7N1O3S1</chemical-formula> <weight>197.21</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">2026-04-03T12:00:40Z</created-at> <updated-at type="dateTime">2026-08-25T01:44:22Z</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>O=S(=O)(OCC#N)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C8H7N1O3S1</moldb-formula> <moldb-inchi>InChI=1S/C8H7NO3S/c9-6-7-12-13(10,11)8-4-2-1-3-5-8/h1-5H,7H2</moldb-inchi> <moldb-inchikey>SSOVHFPWMPUQOS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">197.21</moldb-average-mass> <moldb-mono-mass type="decimal">197.014664</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>74635</chemspider-id> <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>CHEM064147</chemdb-id> <dsstox-id>DTXSID8073390</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00023365</susdat-id> <iupac>cyanomethyl 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">103</paper-count> <sync-id>CED0018850</sync-id> <structure-inchikey>SSOVHFPWMPUQOS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>801000000000000000000000002000002000000000000000000000000001000000020000000004000000000080000000000000000000000000000000000100000000000000000020000020000100000000000000000000000200000000000000000000000000000000020000000000000000000000000000000000000020c00000000100000000000000000100000000000000000000000000000000000000000000088000000000000000000000080000000000000000000000000000000000010000000000000000000000000000000200000000000000000000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAANAAAADQAAAIABCAAoAAAAAwIQACAAAAAG CAAoAAAAAwIIACAAAAACBgBgAAAAAgIGACgAAAACBAcAKAAAAAIDBkAoAAAA AwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAAD AwELAAEIAgECCAIBAwADBAAEBQAFBggDAQcABwhoDAgJaAwJCmgMCgtoDAsM aAwMB2gMQgEAAAAGBwwLCgkIFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:18:12Z</structure-indexed-at> </compound>