<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-03 10:07:33 UTC</creation_date>
  <update_date>2026-08-24 07:02:14 UTC</update_date>
  <accession/>
  <common_name>Benzenemethanesulfonyl fluoride</common_name>
  <class>SmallMolecule</class>
  <description>Benzenemethanesulfonyl fluoride is an organic compound with the formula C7H7F1O2S1 and an average molecular weight of 174.19 g/mol. Benzenemethanesulfonyl fluoride belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds.

In biological contexts, the compound functions as a protease inhibitor (PMC9604523), while it is used industrially as a softener and conditioner (PMC9604523). It is associated with thirteen recorded sources. Within household cleaning and consumer products, it is found in soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and tobacco smoke filters. In the sector of electrical and electronic equipment, it is released from line transmission systems, television systems, hybrid capacitors, and electrodes. Additionally, it is present in food, cookware, and food processing, specifically during food preservation, the preparation of malt, fermentation processes for beer, and the preparation of wine or sparkling wine.</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>.alpha.-Toluenesulfonyl fluoride</synonym>
    <synonym>?-toluenesulphonyl fluoride</synonym>
    <synonym>?Toluenesulfonyl fluoride</synonym>
    <synonym>a-Toluenesulfonyl fluoride</synonym>
    <synonym>alpha-Toluenesulfonyl fluoride</synonym>
    <synonym>alpha-toluenesulphonyl fluoride</synonym>
    <synonym>Ãƒâ€šÃ‚Â¦ÃƒÆ’Ã‚Â-Toluenesulfonyl fluoride</synonym>
    <synonym>ÃƒÆ’Ã‚Å½Ãƒâ€šÃ‚Â±-Toluenesulfonyl fluoride</synonym>
    <synonym>ÃƒÆ’Ã‚â€ž-Toluenesulfonyl fluoride</synonym>
    <synonym>Benzenemethanesulfonyl fluoride</synonym>
    <synonym>Benzylsulfonyl fluoride</synonym>
    <synonym>Benzylsulfonyl Fluoride [for Biochemical Research]</synonym>
    <synonym>Benzylsulphonyl fluoride</synonym>
    <synonym>CHEMBL190503</synonym>
    <synonym>Corrosive solid, n.o.s. (Phenylmethylsulfonyl fluoride)</synonym>
    <synonym>D010664</synonym>
    <synonym>EINECS 206-350-2</synonym>
    <synonym>Fluoride, Benzenemethanesulfonyl</synonym>
    <synonym>Fluoride, Phenylmethanesulfonyl</synonym>
    <synonym>Fluoride, Phenylmethylsulfonyl</synonym>
    <synonym>fluorobenzylsulfone</synonym>
    <synonym>HSCI1_000354</synonym>
    <synonym>P-4170</synonym>
    <synonym>phenyl-methyl-sulfonyl fluoride</synonym>
    <synonym>Phenylmethanesulfonyl fluoride</synonym>
    <synonym>Phenylmethanesulfonyl Fluoride  [329-98-6]</synonym>
    <synonym>Phenylmethanesulfonyl fluoride solution</synonym>
    <synonym>Phenylmethanesulfonyl fluorido</synonym>
    <synonym>Phenylmethanesulfonyl fluroide</synonym>
    <synonym>Phenylmethanesulphonyl fluoride</synonym>
    <synonym>Phenylmethanesulphonyl fluoride 99%</synonym>
    <synonym>Phenylmethanesulphonylfluoride</synonym>
    <synonym>phenylmethyl sulfonyl fluoride</synonym>
    <synonym>Phenylmethylsulfonyl fluoride</synonym>
    <synonym>Phenylmethylsulfonylfluoride</synonym>
    <synonym>PMSF</synonym>
    <synonym>PMSF (Phenylmethylsulfonyl Fluoride)</synonym>
    <synonym>PMSF, alpha-Toluenesulphonyl fluoride</synonym>
    <synonym>SS-7412</synonym>
    <synonym>UN1759</synonym>
    <synonym>UNII-57KD15003I</synonym>
    <synonym>UNII:57KD15003I</synonym>
    <synonym>WLN: WSF1R</synonym>
    <synonym>XT 8040000</synonym>
    <synonym>XT8040000</synonym>
    <synonym>Zein</synonym>
    <synonym>[329-98-6]</synonym>
  </synonyms>
  <chemical_formula>C7H7F1O2S1</chemical_formula>
  <average_molecular_weight>174.19</average_molecular_weight>
  <monisotopic_moleculate_weight>174.015078</monisotopic_moleculate_weight>
  <iupac_name>phenylmethanesulfonyl fluoride</iupac_name>
  <traditional_iupac>phenylmethylsulfonyl fluoride</traditional_iupac>
  <cas_registry_number>329-98-6</cas_registry_number>
  <smiles>FS(=O)(=O)CC1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2</inchi>
  <inchikey>YBYRMVIVWMBXKQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class/>
    <direct_parent>Benzene and substituted derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organosulfonic acids and derivatives</alternative_parent>
      <alternative_parent>Sulfonyl fluorides</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfonyl</substituent>
      <substituent>Sulfonyl fluoride</substituent>
      <substituent>Sulfonyl halide</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>acyl fluoride</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.44</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.29e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>18.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>phenylmethanesulfonyl fluoride</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>174.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>174.015078</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FS(=O)(=O)CC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H7F1O2S1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YBYRMVIVWMBXKQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>34.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.48</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bafb27590&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>4784</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4620</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
