[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy]phosphonic acid

• ChemBase ID: 174761
• Molecular Formular: C10H6F17O4P
• Molecular Mass: 544.0988554
• Monoisotopic Mass: 543.97322504
• SMILES: O(CCC(C(C(C(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)P(=O)(O)O
• Canonical SMILES: OP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
• InChIKey: MIABSAQIFYEDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy]phosphonic acid
• IUPAC Traditional name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxyphosphonic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanol 1-(Dihydrogen Phosphate); Mono[2-(perfluorooctyl)ethyl] Phosphate

Database IDs

• CAS Number: 57678-03-2
• PubChem SID: 164230671
• PubChem CID: 10143739

CALCULATED PROPERTIES

• Acid pKa: 1.5824015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0909922
• LogD (pH = 7.4): 2.263868
• Log P: 5.4877553
• Molar Refractivity: 61.7121 cm^3
• Polarizability: 24.63041 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M566820

Fluoro phosphates useful as surfactants, surface treating agents, leveling agents.