2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate

• ChemBase ID: 6542
• Molecular Formular: C6H3F11O3S
• Molecular Mass: 364.1336552
• Monoisotopic Mass: 363.96272538
• SMILES: FC(F)(S(=O)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(COS(=O)(=O)C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6H3F11O3S/c7-2(8)4(11,12)5(13,14)3(9,10)1-20-21(18,19)6(15,16)17/h2H,1H2
• InChIKey: STZVWKAVKFQLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate
• Synonyms: 2,2,3,3,4,4,5,5-Octafluoropentyl trifluoromethanesulfonate; 1H,1H,5H-Octafluoropentyl triflate; 1H,1H,5H-Octafluoropentyl trifluoromethanesulphonate 97%

Database IDs

• CAS Number: 17352-10-2
• MDL Number: MFCD02093341
• PubChem SID: 160969849
• PubChem CID: 2775891

CALCULATED PROPERTIES

• Acid pKa: 19.789526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0942616
• LogD (pH = 7.4): 4.0942616
• Log P: 4.0942616
• Molar Refractivity: 40.0286 cm^3
• Polarizability: 16.962753 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC, CORROSIVE; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%