[3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonic acid (CHEM044148)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:48:14 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044148
Identification
Common Name[3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonateGenerator
[3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]methyl})propoxy]phosphonateGenerator
[3-(Phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulphanyl]methyl})propoxy]phosphonic acidGenerator
Chemical FormulaC21H20F26O8P2S2
Average Molecular Mass1020.410 g/mol
Monoisotopic Mass1019.966 g/mol
CAS Registry Number148240-89-5
IUPAC Name[3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxy]phosphonic acid
Traditional Name3-(phosphonooxy)-2,2-bis({[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]methyl})propoxyphosphonic acid
SMILESOP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C21H20F26O8P2S2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-58-7-9(5-54-56(48,49)50,6-55-57(51,52)53)8-59-4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H2,48,49,50)(H2,51,52,53)
InChI KeyMCMGVEGOCBOROX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentMonoalkyl phosphates
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • 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 Solubility0.052 g/LALOGPS
logP4.11ALOGPS
logP9.54ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.45ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity141.41 m³·mol⁻¹ChemAxon
Polarizability61.36 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, Positivesplash10-00di-9513005004-1182e58b8a220a8b1f22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1005040092-475b00c275ba340e4c1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0910000000-92d9d12ae0bd3682c130Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7963000000-8362ca65b8c1072d6d37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9002000000-9e3b151aabbb566de93eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5ce2091386161cda8180Spectrum
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