<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:11:23 UTC</creation_date>
  <update_date>2025-11-19 00:48:29 UTC</update_date>
  <accession>FDB014634</accession>
  <name>Iron(III) sulfate (Fe2(SO4)3)</name>
  <description>Flavouring agent</description>
  <synonyms>
    <synonym>Diiron tris(sulphate)</synonym>
    <synonym>Diiron trisulfate</synonym>
    <synonym>Ferric persulfate</synonym>
    <synonym>Ferric sesquisulfate</synonym>
    <synonym>Ferric sulfate</synonym>
    <synonym>Ferric sulfate hydrate</synonym>
    <synonym>Ferric trisulfate</synonym>
    <synonym>Ferriclear</synonym>
    <synonym>Iron (III) sulfate</synonym>
    <synonym>Iron persulfate</synonym>
    <synonym>Iron sesquisulfate</synonym>
    <synonym>Iron sulfate</synonym>
    <synonym>Iron sulfate (2:3)</synonym>
    <synonym>Iron sulfate (Fe2(SO4)3)</synonym>
    <synonym>Iron(3+) sulfate, (2:3)</synonym>
    <synonym>Iron(III) sulfate</synonym>
    <synonym>Sulfuric acid, iron(3+) salt (3:2)</synonym>
  </synonyms>
  <chemical_formula>Fe2O12S3</chemical_formula>
  <average_molecular_weight>399.878</average_molecular_weight>
  <monisotopic_moleculate_weight>399.7250718</monisotopic_moleculate_weight>
  <iupac_name>diiron(3+) ion trisulfate</iupac_name>
  <traditional_iupac>diiron(3+) ion trisulfate</traditional_iupac>
  <cas_registry_number>10028-22-5</cas_registry_number>
  <smiles>[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles>
  <inchi>InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6</inchi>
  <inchikey>RUTXIHLAWFEWGM-UHFFFAOYSA-H</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal.</description>
    <direct_parent>Transition metal sulfates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Transition metal oxoanionic compounds</class>
    <sub_class>Transition metal sulfates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Transition metal sulfate</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>iron molecular entity</external_descriptor>
      <external_descriptor>metal sulfate</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>diiron(3+) ion trisulfate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>399.878</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>399.7250718</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Fe2O12S3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RUTXIHLAWFEWGM-UHFFFAOYSA-H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>80.26</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>11.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.81</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51630</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51631</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>51632</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124032</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124033</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>124034</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
