<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:24:40 UTC</creation_date>
  <update_date>2026-08-19 20:57:47 UTC</update_date>
  <accession/>
  <common_name>Bensultap</common_name>
  <class>SmallMolecule</class>
  <description>Bensultap is an organic compound with the chemical formula C17H21NO4S4 and an average molecular weight of 431.60 g/mol. Bensultap belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds.

The compound is associated with 54 recorded sources across several diverse categories. Within electrical and electronic equipment, it is found in antennas, amplifiers, coils, auxiliary devices, adjustable resistors, and 22 other items. In the context of building and construction, it is released from roofs, floors, ceilings, fencing, ladders, and four additional sources. Household items associated with the compound include coins, badges, rosaries, credit card holders, and key rings. Additionally, it is found in household cleaning and consumer products such as soap dispensers, ash trays, pipe accessories, non electric simulated smoking devices, and two other products. Bensultap is also linked to food, food processing and cookware, specifically in the processing of meats, the processing of fish, and the preparation of wine or sparkling wine and malt.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C17H21NO4S4</chemical_formula>
  <average_molecular_weight>431.6</average_molecular_weight>
  <monisotopic_moleculate_weight>431.035342856</monisotopic_moleculate_weight>
  <iupac_name>{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine</iupac_name>
  <traditional_iupac>ruban</traditional_iupac>
  <cas_registry_number>17606-31-4</cas_registry_number>
  <smiles>CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3</inchi>
  <inchikey>YFXPPSKYMBTNAV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzenesulfonyl compounds</sub_class>
    <direct_parent>Benzenesulfonyl compounds</direct_parent>
    <alternate_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Sulfenyl compounds</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Amine</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenesulfonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfenyl compound</substituent>
      <substituent>Sulfonyl</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Nereistoxin insecticides</descriptor>
      <descriptor>nereistoxin analogue insecticide</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>3.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.24</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.21e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>7.22</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>431.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>431.035342856</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CN(C)C(CSS(=O)(=O)C1=CC=CC=C1)CSS(=O)(=O)C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C17H21NO4S4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YFXPPSKYMBTNAV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>71.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>111.26</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>44.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f526910&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>87176</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>78640</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
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</compound>
