<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-06 07:16:51 UTC</creation_date>
  <update_date>2026-05-21 07:35:17 UTC</update_date>
  <accession/>
  <common_name>Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate</common_name>
  <class>SmallMolecule</class>
  <description>Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate is an organic compound with the formula C12H11F9O3S2 and an average molecular weight of 438.32 g/mol. Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds.

This compound has been identified in or released from 32 recorded sources across various sectors. Within electrical and electronic equipment, it is found in batteries, cell phones, capacitors, printed circuit boards, and wires and cables. It is present in aquatic systems and sediments, including freshwater, seawater, groundwater, and surface water. In relation to drinking water and water supply, it is detected in bottled water, tap water, desalinated water, and drinking water. It is also found in wastewater, sanitation, and biosolids, specifically in wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, the compound is associated with agriculture and land management via pesticides and irrigation water, and it is found in textiles, leather, and furnishings, including synthetic textiles and carpets and rugs, among 8 more sectors. Recorded exposure routes for the substance include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C12H11F9O3S2</chemical_formula>
  <average_molecular_weight>438.32</average_molecular_weight>
  <monisotopic_moleculate_weight>438.0005902</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>220133-51-7</cas_registry_number>
  <smiles>C[S](C)C1=CC=CC=C1.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles>
  <inchi>InChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1</inchi>
  <inchikey>MLBXQNFRDRQIOL-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>438.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>438.0005902</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C[S](C)C1=CC=CC=C1.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H11F9O3S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MLBXQNFRDRQIOL-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722513f468&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>22625545</pubchem_compound_id>
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</compound>
