{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid (CHEM044147)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:48:10 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044147
Identification
Common Name{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonateGenerator
{3-[(3,3,4,4,4-pentafluorobutyl)sulphanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulphanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonateGenerator
{3-[(3,3,4,4,4-pentafluorobutyl)sulphanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulphanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acidGenerator
Chemical FormulaC13H20F10O8P2S2
Average Molecular Mass620.350 g/mol
Monoisotopic Mass619.992 g/mol
CAS Registry NumberNot Available
IUPAC Name{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid
Traditional Name3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxyphosphonic acid
SMILESOP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C13H20F10O8P2S2/c14-10(15,12(18,19)20)1-3-34-7-9(5-30-32(24,25)26,6-31-33(27,28)29)8-35-4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)
InChI KeyRRRKUEQTSCNVJD-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 Solubility2.45 g/LALOGPS
logP1.63ALOGPS
logP3.94ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)1.45ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity104.07 m³·mol⁻¹ChemAxon
Polarizability45.06 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-2400769000-634e66f6cfca3334134cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1504920000-3c5609644712f72bdb7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00os-4905620000-d06ace88c3836c6e42bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-6900203000-0229b55181fd3ee255e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-b596edae9065b9674174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a10b6a38e77dc177c0d6Spectrum
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