Record Information
Version1.0
Creation Date2016-06-03 13:20:24 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045486
Identification
Common Name3-(acryloyloxy)-1-propanesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3-(Prop-2-enoyloxy)propane-1-sulfonateGenerator
3-(Prop-2-enoyloxy)propane-1-sulphonateGenerator
3-(Prop-2-enoyloxy)propane-1-sulphonic acidGenerator
3-Sulfopropyl acrylic acidGenerator
3-Sulphopropyl acrylateGenerator
3-Sulphopropyl acrylic acidGenerator
Chemical FormulaC6H10O5S
Average Molecular Mass194.200 g/mol
Monoisotopic Mass194.025 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(prop-2-enoyloxy)propane-1-sulfonic acid
Traditional Name3-(prop-2-enoyloxy)propane-1-sulfonic acid
SMILESOS(=O)(=O)CCCOC(=O)C=C
InChI IdentifierInChI=1S/C6H10O5S/c1-2-6(7)11-4-3-5-12(8,9)10/h2H,1,3-5H2,(H,8,9,10)
InChI KeyNYUTUWAFOUJLKI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acid esters
Alternative Parents
Substituents
  • Acrylic acid ester
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.7 g/LALOGPS
logP-1.6ALOGPS
logP-0.0076ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-1.1ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.61 m³·mol⁻¹ChemAxon
Polarizability17.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-f500233ced92dba73a7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9600000000-8f52b947f972bdd289c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-99bcbdcc12f137db224eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f7o-9700000000-afa0d38f5920561380e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ff0-9100000000-4d2d4bb9a788f588edddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-9000000000-925e30a46e536c3fabe7Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID85065
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available