<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2020-04-17 19:29:21 UTC</creation_date>
  <update_date>2020-11-18 16:39:41 UTC</update_date>
  <accession>CDB005300</accession>
  <secondary_accessions>
  </secondary_accessions>
  <name>Sulfate</name>
  <description>Sulfate, also known as sulphuric acid or sulphate, belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion. Sulfate is an extremely strong acidic compound (based on its pKa). Sulfate exists in all living species, ranging from bacteria to humans. dehydroepiandrosterone and sulfate can be biosynthesized from dehydroepiandrosterone sulfate through its interaction with the enzyme steryl-sulfatase. In humans, sulfate is involved in androgen and estrogen metabolism. Sulfate is a potentially toxic compound. A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom. Sulfate is expected to be in Cannabis as all living plants are known to produce and metabolize it.</description>
  <synonyms>
    <synonym>[S(OH)2O2]</synonym>
    <synonym>[SO2(OH)2]</synonym>
    <synonym>Acide sulfurique</synonym>
    <synonym>Acido sulfurico</synonym>
    <synonym>Acidum sulfuricum</synonym>
    <synonym>H2SO4</synonym>
    <synonym>Schwefelsaeureloesungen</synonym>
    <synonym>Sulphuric acid</synonym>
    <synonym>Sulfuric acid</synonym>
    <synonym>Acide sulphurique</synonym>
    <synonym>Acido sulphurico</synonym>
    <synonym>Acidum sulphuricum</synonym>
    <synonym>Sulphate</synonym>
    <synonym>Sulfate</synonym>
  </synonyms>
  <chemical_formula>H2O4S</chemical_formula>
  <average_molecular_weight>98.08</average_molecular_weight>
  <monisotopic_molecular_weight>97.9674</monisotopic_molecular_weight>
  <iupac_name>sulfuric acid</iupac_name>
  <traditional_iupac>sulfuric acid</traditional_iupac>
  <cas_registry_number>14808-79-8</cas_registry_number>
  <smiles>OS(O)(=O)=O</smiles>
  <inchi>InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)</inchi>
  <inchikey>QAOWNCQODCNURD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.</description>
    <direct_parent>Non-metal sulfates</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Non-metal oxoanionic compounds</class>
    <sub_class>Non-metal sulfates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Organic sulfuric acids</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Non-metal sulfate</substituent>
      <substituent>Sulfuric acid</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>sulfur oxoacid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>270.47 °C</value>
      <source>Wikipedia</source>
    </property>
    <property>
      <kind>boiling_point</kind>
      <value>623.89 °C</value>
      <source>Wikipedia</source>
    </property>
  </experimental_properties>
  <predicted_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>sulfuric acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>98.08</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>97.9674</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OS(O)(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>H2O4S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QAOWNCQODCNURD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>74.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>13.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.51</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>2</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>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <drugbank_id>DB11309</drugbank_id>
  <foodb_id>FDB013392</foodb_id>
  <chemspider_id>1086</chemspider_id>
  <pubchem_compound_id>1117</pubchem_compound_id>
  <pdb_id/>
  <chebi_id>26836</chebi_id>
  <kegg_id>C00059</kegg_id>
  <knapsack_id>C00007530</knapsack_id>
  <phenol_explorer_compound_id/>
  <biocyc_id>NH42SO4</biocyc_id>
  <bigg_id>33697</bigg_id>
  <wikipedia_id>Sulfuric_acid</wikipedia_id>
  <metlin_id>3233</metlin_id>
  <general_references>
  </general_references>
</compound>

