4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt (CHEM014766)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:35:35 UTC
Update Date2016-11-09 01:15:04 UTC
Accession NumberCHEM014766
Identification
Common Name4,4-Bis[(.gamma.-.omega.-perfluoro-C8-20-alkyl)thio]valeric acid diethanolamine salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]butyl}(2-hydroxyethyl)amino)ethan-1-olGenerator
Chemical FormulaC24H25F26NO2S2
Average Molecular Mass917.550 g/mol
Monoisotopic Mass917.091 g/mol
CAS Registry Number71608-61-2
IUPAC Name2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethan-1-ol
Traditional Name2-({3,3-bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]butyl}(2-hydroxyethyl)amino)ethanol
SMILESCC(CCN(CCO)CCO)(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C24H25F26NO2S2/c1-12(2-5-51(6-8-52)7-9-53,54-10-3-13(25,26)15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)55-11-4-14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h52-53H,2-11H2,1H3
InChI KeyPQSVAZSOMXXRKK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • 1,2-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Alkanolamine
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organopnictogen compound
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxygen compound
  • Alcohol
  • 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 Solubility0.034 g/LALOGPS
logP4.54ALOGPS
logP10.39ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.29ChemAxon
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity137.51 m³·mol⁻¹ChemAxon
Polarizability59.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
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, Positivesplash10-01ba-0539050026-c6d2016cb4a488f89a20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-0009000000-559ef13e75bd300eb110Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1910000000-841389ebf4a0393db718Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0960020002-11e336275f5860c43c6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fkc-0401090000-5b50a3d672eadf8f6346Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-0349010000-44d21bb83542a78fb4fdSpectrum
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