2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoic acid (CHEM043657)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:08:14 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043657
Identification
Common Name2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoateGenerator
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulphoethoxy)propoxy]propanoateGenerator
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulphoethoxy)propoxy]propanoic acidGenerator
Chemical FormulaC8H2F14O7S
Average Molecular Mass508.130 g/mol
Monoisotopic Mass507.930 g/mol
CAS Registry NumberNot Available
IUPAC Name2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoic acid
Traditional Name2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2-tetrafluoro-2-sulfoethoxy)propoxy]propanoic acid
SMILESOC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)S(O)(=O)=O)C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C8H2F14O7S/c9-2(1(23)24,4(11,12)13)28-6(17,18)3(10,5(14,15)16)29-7(19,20)8(21,22)30(25,26)27/h(H,23,24)(H,25,26,27)
InChI KeyVTRBUVRUSRRZHZ-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
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Alkanesulfonic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkyl halide
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl fluoride
  • 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 Solubility0.039 g/LALOGPS
logP4.12ALOGPS
logP-0.39ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity57.39 m³·mol⁻¹ChemAxon
Polarizability24.84 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0529000000-ebd4abc47fe1a230078aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0902000000-ccd6aa674849bec0bf45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-3900000000-4bff359812ac7a074fb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0903410000-0a203b61c85657bf4bb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-1801930000-d477ecca33a7736eb530Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uec-0910000000-604423f5250ffb1af95fSpectrum
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 ID138394714
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available