1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase ID: 797996
• Molecular Formular: C7H4F12O3S
• Molecular Mass: 396.1506984
• Monoisotopic Mass: 395.96895363
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)OC(C(F)(F)F)C)(F)F
• Canonical SMILES: CC(C(F)(F)F)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H4F12O3S/c1-2(3(8,9)10)22-23(20,21)7(18,19)5(13,14)4(11,12)6(15,16)17/h2H,1H3
• InChIKey: ZYIBENCKBXFJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: 1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: 1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2,2,2-trifluoro-1-methyl-ethyl ester

Database IDs

• CAS Number: 118334-94-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.376889
• LogD (pH = 7.4): 4.376889
• Log P: 4.376889
• Molar Refractivity: 46.6581 cm^3
• Polarizability: 18.727142 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%