2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid

• ChemBase ID: 99045
• Molecular Formular: C10HF19O3
• Molecular Mass: 530.0828008
• Monoisotopic Mass: 529.96223007
• SMILES: O(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10HF19O3/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)10(28,29)32-7(21,8(22,23)24)9(25,26)27/h(H,30,31)
• InChIKey: LJUULLNFNNTPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-7-[(heptafluoropropan-2-yl)oxy]heptanoic acid
• Synonyms: Perfluoro-9-methyl-8-oxadecanoic acid; Perfluoro-7-isopropoxyheptanoic acid

Database IDs

• CAS Number: 32347-41-4
• PubChem SID: 162085345
• PubChem CID: 45075725

CALCULATED PROPERTIES

• Acid pKa: -2.0819623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2694407
• LogD (pH = 7.4): 3.2694027
• Log P: 6.7988696
• Molar Refractivity: 53.8092 cm^3
• Polarizability: 21.381224 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant