<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-22 11:41:23 UTC</creation_date>
  <update_date>2026-08-22 11:41:23 UTC</update_date>
  <accession/>
  <common_name>[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate</common_name>
  <class>SmallMolecule</class>
  <description>[(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 637.70 g/mol, [(2r,3r,4s,5r,6r)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate is a heavy molecule. This compound has the chemical formula C35H27NO9S. It has been found in or released from one recorded source: Electrical &amp; Electronic Equipment (Amplifiers).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C35H27NO9S</chemical_formula>
  <average_molecular_weight>637.7</average_molecular_weight>
  <monisotopic_moleculate_weight>637.1406526</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>132413-50-4</cas_registry_number>
  <smiles/>
  <inchi>InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1</inchi>
  <inchikey>RITGYQZMPNVVEG-PXPWAULYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <class/>
    <sub_class/>
    <direct_parent/>
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    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
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  <state/>
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  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>7.8</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>637.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>637.1406526</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C35H27NO9S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RITGYQZMPNVVEG-PXPWAULYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <pubchem_compound_id>11966661</pubchem_compound_id>
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