2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate

• ChemBase ID: 6518
• Molecular Formular: C5H2F10O3S
• Molecular Mass: 332.116612
• Monoisotopic Mass: 331.95649712
• SMILES: C(S(=O)(=O)OCC(C(C(F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(COS(=O)(=O)C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H2F10O3S/c6-2(7,3(8,9)4(10,11)12)1-18-19(16,17)5(13,14)15/h1H2
• InChIKey: NFLLLSBGBGDVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluorobutyl trifluoromethanesulfonate
• Synonyms: 1H,1H-Heptafluorobutyl triflate; 1H,1H-Heptafluorobutyl trifluoromethanesulphonate 97%; 2,2,3,3,4,4,4-Heptafluorobutyl trifluoromethanesulfonate

Database IDs

• CAS Number: 6401-01-0
• MDL Number: MFCD02093339
• PubChem SID: 160969825
• PubChem CID: 2774894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8823795
• LogD (pH = 7.4): 3.8823795
• Log P: 3.8823795
• Molar Refractivity: 36.2503 cm^3
• Polarizability: 15.214391 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120°C/730mm; 118-120°C/732mm
• Flash Point: none°C
• Refractive Index: 1.302; 1.3040

Safety Information

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

Product Information

• Purity: 97%