[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphonic acid

• ChemBase ID: 174759
• Molecular Formular: C8H6F13O4P
• Molecular Mass: 444.0838426
• Monoisotopic Mass: 443.97961216
• SMILES: O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(O)O
• Canonical SMILES: OP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
• InChIKey: FZTRDYSPWWJCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphonic acid
• IUPAC Traditional name: (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphonic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1-(Dihydrogen Phosphate); Mono[2-(perfluorohexyl)ethyl] Phosphate

Database IDs

• CAS Number: 57678-01-0
• PubChem SID: 164230669
• PubChem CID: 14250578

CALCULATED PROPERTIES

• Acid pKa: 1.5824015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6897069
• LogD (pH = 7.4): 0.86258256
• Log P: 4.0864697
• Molar Refractivity: 52.3761 cm^3
• Polarizability: 20.821316 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M566800

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