[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphonic acid

• ChemBase ID: 174757
• Molecular Formular: C12H6F21O4P
• Molecular Mass: 644.1138682
• Monoisotopic Mass: 643.96683792
• SMILES: O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C12H6F21O4P/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)
• InChIKey: MCYKSXMNSXNCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphonic acid
• IUPAC Traditional name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxyphosphonic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluoro-1-dodecanol 1-(Dihydrogen Phosphate); Mono[2-(perfluorodecyl)ethyl] Phosphate

Database IDs

• CAS Number: 57678-05-4
• PubChem SID: 164230667
• PubChem CID: 93767

CALCULATED PROPERTIES

• Acid pKa: 1.5824015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4922776
• LogD (pH = 7.4): 3.6651535
• Log P: 6.8890405
• Molar Refractivity: 71.0481 cm^3
• Polarizability: 28.447845 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M566780

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