<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 11:30:36 UTC</creation_date>
  <update_date>2026-08-22 13:49:56 UTC</update_date>
  <accession/>
  <common_name>1-Propansulfonsäure</common_name>
  <class>SmallMolecule</class>
  <description>1-Propansulfonsäure is an organic compound with the formula C3H8O3S and an average molecular weight of 124.15 g/mol. 1-Propansulfonsäure belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds.

This substance is found in or released from 24 recorded sources across several categories. In the realm of electrical and electronic equipment, it is associated with antennas, auxiliary devices, coils, cores yokes or armatures, and discharge lamps, among six other sources. It is also linked to food, food processing and cookware, specifically appearing in the preparation of malt, the preparation of vinegar, the preparation of wine or sparkling wine, fermentation processes for beer, and brew kettles, along with two additional sources. Within household cleaning and consumer products, the compound is found in soap dispensers, pipe accessories, tobacco product cases, and non electric simulated smoking devices. Furthermore, it is recorded in building and construction materials, specifically floors, and in household items such as watch chains.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C3H8O3S</chemical_formula>
  <average_molecular_weight>124.15</average_molecular_weight>
  <monisotopic_moleculate_weight>124.019415292</monisotopic_moleculate_weight>
  <iupac_name>propane-1-sulfonic acid</iupac_name>
  <traditional_iupac>propanesulfonic acid</traditional_iupac>
  <cas_registry_number>5284-66-2</cas_registry_number>
  <smiles>CCCS(O)(=O)=O</smiles>
  <inchi>InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)</inchi>
  <inchikey>KCXFHTAICRTXLI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Organic sulfonic acids and derivatives</class>
    <sub_class>Organosulfonic acids and derivatives</sub_class>
    <direct_parent>Organosulfonic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkanesulfonic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkanesulfonic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organosulfonic acid</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</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.42</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.56</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.46e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.071</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-1.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>propane-1-sulfonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>124.15</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>124.019415292</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCS(O)(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H8O3S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KCXFHTAICRTXLI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>54.37</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721fa61a60&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>78938</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>71271</chemspider_id>
  <kegg_id/>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
