<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:20:09 UTC</creation_date>
  <update_date>2026-08-19 08:26:44 UTC</update_date>
  <accession/>
  <common_name>anthrachinon-2-sulfonic acid</common_name>
  <class>SmallMolecule</class>
  <description>Anthrachinon-2-sulfonic acid is an organic compound with the chemical formula C14H8O5S and an average molecular weight of 288.27 g/mol. It is classified as a benzenoid. Anthrachinon-2-sulfonic acid belongs to the anthraquinones, a subclass of anthracenes within the organic compounds.

The compound is found in or released from 25 recorded sources across several categories. Within electrical and electronic equipment, it is associated with amplifiers, antennas, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 14 other sources. It is also identified in household cleaning and consumer products, including ash trays, bleaching agents, cigar cigarettes, perfumes within detergents and soaps, and tobacco smoke filters. Additionally, it is found in food, food processing and cookware, specifically in relation to food preservation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C14H8O5S</chemical_formula>
  <average_molecular_weight>288.275</average_molecular_weight>
  <monisotopic_moleculate_weight>288.009244056</monisotopic_moleculate_weight>
  <iupac_name>9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid</iupac_name>
  <traditional_iupac>9,10-dioxoanthracene-2-sulfonic acid</traditional_iupac>
  <cas_registry_number>84-48-0</cas_registry_number>
  <smiles>OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O</smiles>
  <inchi>InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)</inchi>
  <inchikey>MMNWSHJJPDXKCH-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Anthracenes</class>
    <sub_class>Anthraquinones</sub_class>
    <direct_parent>Anthraquinones</direct_parent>
    <alternate_parents>
      <alternative_parent>1-sulfo,2-unsubstituted aromatic compounds</alternative_parent>
      <alternative_parent>Aryl ketones</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-sulfo,2-unsubstituted aromatic compound</substituent>
      <substituent>9,10-anthraquinone</substituent>
      <substituent>Anthraquinone</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Aryl ketone</substituent>
      <substituent>Arylsulfonic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic 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>1.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.15e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-2.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-7.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>288.275</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>288.009244056</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OS(=O)(=O)C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C14H8O5S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MMNWSHJJPDXKCH-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>88.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>71.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>27.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <symptoms/>
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  <hmdb_id/>
  <pubchem_compound_id>8552</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>8234</chemspider_id>
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</compound>
