<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 13:20:24 UTC</creation_date>
  <update_date>2026-09-01 08:52:18 UTC</update_date>
  <accession/>
  <common_name>3-(acryloyloxy)-1-propanesulfonic acid</common_name>
  <class>SmallMolecule</class>
  <description>3-(acryloyloxy)-1-propanesulfonic acid is an organic compound with the formula C6H10O5S and an average molecular weight of 194.20 g/mol. 3-(acryloyloxy)-1-propanesulfonic acid belongs to the acrylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds.

This substance is found in or released from five recorded sources. These include electrical and electronic equipment such as power cables, antennas, and sparking plugs. Additionally, it is associated with food, food processing, and cookware, specifically in the processing of meats, as well as household cleaning and consumer products, specifically soap dispensers.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H10O5S</chemical_formula>
  <average_molecular_weight>194.2</average_molecular_weight>
  <monisotopic_moleculate_weight>194.024894596</monisotopic_moleculate_weight>
  <iupac_name>3-(prop-2-enoyloxy)propane-1-sulfonic acid</iupac_name>
  <traditional_iupac>3-(prop-2-enoyloxy)propane-1-sulfonic acid</traditional_iupac>
  <cas_registry_number>39121-78-3</cas_registry_number>
  <smiles>OS(=O)(=O)CCCOC(=O)C=C</smiles>
  <inchi>InChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)</inchi>
  <inchikey>NYUTUWAFOUJLKI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Acrylic acids and derivatives</sub_class>
    <direct_parent>Acrylic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkanesulfonic acids</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Enoate esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Acrylic acid ester</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkanesulfonic acid</substituent>
      <substituent>Alpha,beta-unsaturated carboxylic ester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Enoate ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <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>-0.1</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.60</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.07e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.0076</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-1.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-(prop-2-enoyloxy)propane-1-sulfonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>194.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>194.024894596</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OS(=O)(=O)CCCOC(=O)C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H10O5S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NYUTUWAFOUJLKI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>80.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>41.61</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>17.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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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  <metabolism/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72218ceb10&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>85065</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>76729</chemspider_id>
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</compound>
