<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:43:55 UTC</creation_date>
  <update_date>2026-08-18 21:36:57 UTC</update_date>
  <accession/>
  <common_name>4,4'-Dichlorodiphenyl sulfone</common_name>
  <class>SmallMolecule</class>
  <description>4,4'-Dichlorodiphenyl sulfone belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C12H8Cl2O2S and an average molecular weight of 287.15 g/mol. In industrial settings, it is utilized as a hardener and as processing aids not otherwise specified.

The compound has been identified in 29 recorded sources across multiple sectors. These include aquatic systems and sediments, such as freshwater, seawater, surface water, and groundwater, as well as drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. It is found in wastewater, sanitation, and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it is associated with electrical and electronic equipment, including electrodes, electric switches, discharge lamps, antennas, and conductors or conductive bodies characterised by the conductive materials. Other sources include building and construction materials, such as fencing and waterproofing sprays, and appliances, HVAC, and refrigerants, specifically water heaters and water coolers. 

Exposure to 4,4'-Dichlorodiphenyl sulfone can occur through touch, oral, and inhalation routes. Regarding plastics, the compound has not been detected in polycarbonate or polypropylene.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>1-chloro-4-(4-chlorobenzenesulfonyl)benzene</synonym>
    <synonym>bis(4-chlorophenyl) sulphone</synonym>
    <synonym>Sulfone, bis(p-chlorophenyl)</synonym>
  </synonyms>
  <chemical_formula>C12H8Cl2O2S</chemical_formula>
  <average_molecular_weight>287.15</average_molecular_weight>
  <monisotopic_moleculate_weight>285.9622061</monisotopic_moleculate_weight>
  <iupac_name>1-chloro-4-(4-chlorobenzenesulfonyl)benzene</iupac_name>
  <traditional_iupac>4,4'-dichlorodiphenyl sulfone</traditional_iupac>
  <cas_registry_number>80-07-9</cas_registry_number>
  <smiles>ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1</smiles>
  <inchi>InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H</inchi>
  <inchikey>GPAPPPVRLPGFEQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzenesulfonyl compounds</sub_class>
    <direct_parent>Benzenesulfonyl compounds</direct_parent>
    <alternate_parents>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Chlorobenzenes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Sulfones</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Benzenesulfonyl group</substituent>
      <substituent>Chlorobenzene</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfone</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <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>3.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.48</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.14e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1-chloro-4-(4-chlorobenzenesulfonyl)benzene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>287.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>285.9622061</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H8Cl2O2S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GPAPPPVRLPGFEQ-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>69.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>26.85</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/>
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  <use_source/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6625</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6373</chemspider_id>
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</compound>
