diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate

• ChemBase ID: 98140
• Molecular Formular: C14H14F17O3P
• Molecular Mass: 584.2057754
• Monoisotopic Mass: 584.04091068
• SMILES: P(=O)(CCC(F)(F)C(F)(F)C(C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC
• InChI: InChI=1S/C14H14F17O3P/c1-3-33-35(32,34-4-2)6-5-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-6H2,1-2H3
• InChIKey: GYIWCCQPZCEECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonate
• IUPAC Traditional name: diethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonate
• Synonyms: Diethyl (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-yl)phosphonate; Diethyl (1H,1H,2H,2H-heptadecafluorodec-1-yl)phosphonate

Database IDs

• CAS Number: 90146-96-6
• PubChem SID: 162084601
• PubChem CID: 12175336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.045359
• LogD (pH = 7.4): 7.045359
• Log P: 7.045359
• Molar Refractivity: 78.3415 cm^3
• Polarizability: 30.662775 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold