Ammonium bis(2-{ethyl[(pentadecafluoroheptyl)sulfonyl]amino}ethyl) phosphate (CHEM013721)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:17:11 UTC
Update Date2026-03-31 20:13:45 UTC
Accession NumberCHEM013721
Identification
Common NameAmmonium bis(2-{ethyl[(pentadecafluoroheptyl)sulfonyl]amino}ethyl) phosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinateGenerator
Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulphonamido)ethoxy]phosphinateGenerator
Bis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulphonamido)ethoxy]phosphinic acidGenerator
Chemical FormulaC22H19F30N2O8PS2
Average Molecular Mass1104.450 g/mol
Monoisotopic Mass1103.984 g/mol
CAS Registry Number67939-97-3
IUPAC Namebis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid
Traditional Namebis[2-(N-ethyl1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptanesulfonamido)ethoxy]phosphinic acid
SMILESCCN(CCOP(O)(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C22H19F30N2O8PS2/c1-3-53(64(57,58)21(49,50)17(39,40)13(31,32)9(23,24)11(27,28)15(35,36)19(43,44)45)5-7-61-63(55,56)62-8-6-54(4-2)65(59,60)22(51,52)18(41,42)14(33,34)10(25,26)12(29,30)16(37,38)20(46,47)48/h3-8H2,1-2H3,(H,55,56)
InChI KeyYCAARETZDBIMDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Alkyl phosphate
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Organopnictogen compound
  • Alkyl fluoride
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Alkyl halide
  • Organohalogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.014 g/LALOGPS
logP5.41ALOGPS
logP9.31ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area130.52 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity144.46 m³·mol⁻¹ChemAxon
Polarizability63.36 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, Positivesplash10-0udi-2510290010-07293e1abbc6ccb08ff5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-3103981000-bc692f70233cc38dfec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0920010000-4c97654ceb383a65e67aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1960000100-b4e5c803ed39f1af1824Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000330000-d0d3c433d469a0d0eef1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03gi-9020120000-c95e3361951acbf4b926Spectrum
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 ID163171
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available