sodium 2-methyl-2-{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanamido}propane-1-sulfonate (CHEM044136)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:46:58 UTC
Update Date2026-03-26 22:13:47 UTC
Accession NumberCHEM044136
Identification
Common Namesodium 2-methyl-2-{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanamido}propane-1-sulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(2-Methyl-1-sulfopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanimidateGenerator
N-(2-Methyl-1-sulphopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulphanyl]propanimidateGenerator
N-(2-Methyl-1-sulphopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulphanyl]propanimidic acidGenerator
Chemical FormulaC11H18F5NO4S2
Average Molecular Mass387.380 g/mol
Monoisotopic Mass387.060 g/mol
CAS Registry NumberNot Available
IUPAC NameN-(2-methyl-1-sulfopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanimidic acid
Traditional NameN-(2-methyl-1-sulfopropan-2-yl)-3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]propanimidic acid
SMILESCC(C)(CS(O)(=O)=O)N=C(O)CCSCCC(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C11H18F5NO4S2/c1-9(2,7-23(19,20)21)17-8(18)3-5-22-6-4-10(12,13)11(14,15)16/h3-7H2,1-2H3,(H,17,18)(H,19,20,21)
InChI KeyNFSFEPNLUWBEDN-UHFFFAOYSA-N
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
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Thioether
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Dialkylthioether
  • Alkyl halide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.13 g/LALOGPS
logP0.87ALOGPS
logP1.21ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-1.2ChemAxon
pKa (Strongest Basic)2.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.96 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity75.33 m³·mol⁻¹ChemAxon
Polarizability32.08 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, Positivesplash10-0udr-0935000000-bb584473897749c966e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pl1-1910000000-99aacdbac0368bdd81d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l6s-4900000000-0570415b4f7246012434Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-2849000000-d1b536e108a36258c628Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-4911000000-bb5007f79a7c37a90588Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-3900000000-3bf9f84771156db71404Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available