<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:15 UTC</creation_date>
  <update_date>2025-11-18 23:21:27 UTC</update_date>
  <accession>FDB010685</accession>
  <name>Potassium menaphthosulfate</name>
  <description>Vitamin K analogue</description>
  <synonyms>
    <synonym>Menadiol potassium sulfate, INN</synonym>
    <synonym>Menadiol sodium sulfate</synonym>
    <synonym>Menadioli natrII sulfas</synonym>
    <synonym>Menadiolo sodio solfato</synonym>
    <synonym>Menadiolo sodio solfato [dcit]</synonym>
    <synonym>Potassium menaphthosulfate, BAN</synonym>
    <synonym>Sodium menaphthosulfate</synonym>
    <synonym>Sulfate sodique de menadiol</synonym>
    <synonym>Sulfato sodico de menadiol</synonym>
    <synonym>Vikastab</synonym>
  </synonyms>
  <chemical_formula>C11H8Na2O8S2</chemical_formula>
  <average_molecular_weight>378.286</average_molecular_weight>
  <monisotopic_moleculate_weight>377.945597962</monisotopic_moleculate_weight>
  <iupac_name>disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate</iupac_name>
  <traditional_iupac>disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate</traditional_iupac>
  <cas_registry_number>1612-30-2</cas_registry_number>
  <smiles>[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1</smiles>
  <inchi>InChI=1S/C11H10O8S2.2Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2</inchi>
  <inchikey>VIXBZWJMHHVLBT-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.</description>
    <direct_parent>Naphthalenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class/>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Arylsulfates</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Sulfuric acid monoesters</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Arylsulfate</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Naphthalene</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organic sulfuric acid or derivatives</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Sulfate-ester</substituent>
      <substituent>Sulfuric acid ester</substituent>
      <substituent>Sulfuric acid monoester</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.16</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.46</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.32e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>1.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-2.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>disodium 2-methyl-4-(sulfonatooxy)naphthalen-1-yl sulfate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>378.286</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>377.945597962</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].[Na+].CC1=C(OS([O-])(=O)=O)C2=CC=CC=C2C(OS([O-])(=O)=O)=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C11H8Na2O8S2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C11H10O8S2.2Na/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;/h2-6H,1H3,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>VIXBZWJMHHVLBT-UHFFFAOYSA-L</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>132.86</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>69.25</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>28.18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</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>1227745</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1227746</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1227747</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1343335</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1343336</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1343337</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>
