tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) phosphate

• ChemBase ID: 179294
• Molecular Formular: C30H12F51O4P
• Molecular Mass: 1436.3062042
• Monoisotopic Mass: 1435.96588471
• 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)F)P(=O)(OCCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=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)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)F
• InChI: InChI=1S/C30H12F51O4P/c31-7(32,10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)25(67,68)28(73,74)75)1-4-83-86(82,84-5-2-8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(63,64)26(69,70)29(76,77)78)85-6-3-9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(65,66)27(71,72)30(79,80)81/h1-6H2
• InChIKey: LWAHZPPAFSQPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) phosphate
• IUPAC Traditional name: tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) phosphate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanol Phosphate; Tris[2-(perfluorooctyl)ethyl] Phosphate

Database IDs

• CAS Number: 149790-22-7
• PubChem SID: 164235204
• PubChem CID: 19609746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 18.503473
• LogD (pH = 7.4): 18.503473
• Log P: 18.503473
• Molar Refractivity: 155.8325 cm^3
• Polarizability: 62.21875 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T886370

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