2,2,3,3,3-pentafluoropropyl trifluoromethanesulfonate

• ChemBase ID: 6761
• Molecular Formular: C4H2F8O3S
• Molecular Mass: 282.1091056
• Monoisotopic Mass: 281.95969068
• SMILES: C(C(COS(=O)(=O)C(F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(COS(=O)(=O)C(F)(F)F)F
• InChI: InChI=1S/C4H2F8O3S/c5-2(6,3(7,8)9)1-15-16(13,14)4(10,11)12/h1H2
• InChIKey: QHZUUSNAUOEJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoropropyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,3,3,3-pentafluoropropyl trifluoromethanesulfonate
• Synonyms: 2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate; 2,2,3,3,3-Pentafluoropropyl triflate; 2,2,3,3,3-Pentafluoropropyl trifluoromethanesulphonate 97%

Database IDs

• CAS Number: 6401-00-9
• MDL Number: MFCD01862006
• PubChem SID: 160970068
• PubChem CID: 2776019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1817367
• LogD (pH = 7.4): 3.1817367
• Log P: 3.1817367
• Molar Refractivity: 31.5823 cm^3
• Polarizability: 13.312066 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-105°C/740mm
• Refractive Index: 1.3012; 1.3032

Safety Information

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

Product Information

• Purity: 97%