tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate

• ChemBase ID: 179281
• Molecular Formular: C24H12F39O4P
• Molecular Mass: 1136.2611658
• Monoisotopic Mass: 1135.98504607
• SMILES: O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C24H12F39O4P/c25-7(26,10(31,32)13(37,38)16(43,44)19(49,50)22(55,56)57)1-4-65-68(64,66-5-2-8(27,28)11(33,34)14(39,40)17(45,46)20(51,52)23(58,59)60)67-6-3-9(29,30)12(35,36)15(41,42)18(47,48)21(53,54)24(61,62)63/h1-6H2
• InChIKey: LCACBPBFZQHXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
• IUPAC Traditional name: tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) phosphate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1,1',1''-Phosphate; Tris[2-(perfluorohexyl)ethyl] Phosphate

Database IDs

• CAS Number: 165325-62-2
• PubChem SID: 164235191
• PubChem CID: 71752848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.299617
• LogD (pH = 7.4): 14.299617
• Log P: 14.299617
• Molar Refractivity: 127.8245 cm^3
• Polarizability: 50.755188 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T886350

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