<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:47:02 UTC</creation_date>
  <update_date>2026-08-18 07:07:40 UTC</update_date>
  <accession/>
  <common_name>1-Naphthalenesulfonic acid, 4-amino-</common_name>
  <class>SmallMolecule</class>
  <description>1-Naphthalenesulfonic acid, 4-amino- is an organic compound with the chemical formula C10H9NO3S and an average molecular weight of 223.25 g/mol. 1-Naphthalenesulfonic acid, 4-amino- belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. It is further classified under the superclass of benzenoids.

The compound is associated with seven recorded sources of release or occurrence. These sources include electrical and electronic equipment, specifically hybrid capacitors, electrodes, thin magnetic films, and conductors or conductive bodies characterised by the conductive materials. Additionally, it is found in household cleaning and consumer products, such as soap detergents and bleaching agents. The compound is also linked to food, food processing, and cookware, where it is utilized in food preservation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>4-aminonaphthalene-1-sulfonic acid</synonym>
  </synonyms>
  <chemical_formula>C10H9NO3S</chemical_formula>
  <average_molecular_weight>223.25</average_molecular_weight>
  <monisotopic_moleculate_weight>223.030314328</monisotopic_moleculate_weight>
  <iupac_name>4-aminonaphthalene-1-sulfonic acid</iupac_name>
  <traditional_iupac>naphthionic acid</traditional_iupac>
  <cas_registry_number>84-86-6</cas_registry_number>
  <smiles>NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O</smiles>
  <inchi>InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)</inchi>
  <inchikey>NRZRRZAVMCAKEP-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class>Naphthalene sulfonic acids and derivatives</sub_class>
    <direct_parent>1-naphthalene sulfonates</direct_parent>
    <alternate_parents>
      <alternative_parent>1-naphthalene sulfonic acids and derivatives</alternative_parent>
      <alternative_parent>1-sulfo,2-unsubstituted aromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-naphthalene sulfonate</substituent>
      <substituent>1-naphthalene sulfonic acid or derivatives</substituent>
      <substituent>1-sulfo,2-unsubstituted aromatic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Arylsulfonic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aminonaphthalenesulfonic acid</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>1.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.14e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-2.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-aminonaphthalene-1-sulfonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>223.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>223.030314328</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H9NO3S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NRZRRZAVMCAKEP-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>80.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>57.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>21.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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>
  <route_of_exposure/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6790</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6532</chemspider_id>
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</compound>
