2-Propene-1-sulfonic acid, sodium salt, polymer with ethenol and ethenyl acetate (CHEM009225)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:00:33 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009225
Identification
Common Name2-Propene-1-sulfonic acid, sodium salt, polymer with ethenol and ethenyl acetate
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propene-1-sulfonate, sodium salt, polymer with ethenol and ethenyl acetateGenerator
2-Propene-1-sulfonic acid, sodium salt, polymer with ethenol and ethenyl acetic acidGenerator
2-Propene-1-sulphonate, sodium salt, polymer with ethenol and ethenyl acetateGenerator
2-Propene-1-sulphonic acid, sodium salt, polymer with ethenol and ethenyl acetic acidGenerator
Chemical FormulaC9H15NaO6S
Average Molecular Mass274.260 g/mol
Monoisotopic Mass274.049 g/mol
CAS Registry Number107568-10-5
IUPAC Namesodium ethenol ethenyl acetate prop-2-ene-1-sulfonate
Traditional Namesodium vinyl acetate vinyl alcohol prop-2-ene-1-sulfonate
SMILES[Na+].OC=C.CC(=O)OC=C.[O-]S(=O)(=O)CC=C
InChI IdentifierInChI=1S/C4H6O2.C3H6O3S.C2H4O.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;1-2-3;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);2-3H,1H2;/q;;;+1/p-1
InChI KeyZLEDAACMPXDTSB-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Enol ester
  • Allyl sulfur compound
  • Carboxylic acid ester
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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 Solubility27.7 g/LALOGPS
logP0.05ALOGPS
logP-0.077ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity24.7 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID44149997
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available