(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonic acid

• ChemBase ID: 98139
• Molecular Formular: C10H6F17O3P
• Molecular Mass: 528.0994554
• Monoisotopic Mass: 527.97831042
• SMILES: P(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(O)O
• Canonical SMILES: OP(=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)O
• InChI: InChI=1S/C10H6F17O3P/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)
• InChIKey: CETXMCMQEXPPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phosphonic acid
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylphosphonic acid
• Synonyms: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodec-1-yl)phosphonic acid; (1H,1H,2H,2H-Heptadecafluorodec-1-yl)phosphonic acid

Database IDs

• CAS Number: 80220-63-9
• PubChem SID: 162084600
• PubChem CID: 22630493

CALCULATED PROPERTIES

• Acid pKa: 1.806872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9616275
• LogD (pH = 7.4): 2.8927894
• Log P: 5.250791
• Molar Refractivity: 59.8797 cm^3
• Polarizability: 23.801083 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold