6-(trifluoromethyl)pyridin-3-yl trifluoromethanesulfonate

• ChemBase ID: 61564
• Molecular Formular: C7H3F6NO3S
• Molecular Mass: 295.1590392
• Monoisotopic Mass: 294.97378328
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C7H3F6NO3S/c8-6(9,10)5-2-1-4(3-14-5)17-18(15,16)7(11,12)13/h1-3H
• InChIKey: YXTDRVFQMVNSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: 6-(trifluoromethyl)pyridin-3-yl trifluoromethanesulfonate
• Synonyms: 6-(Trifluoromethyl)pyridin-3-yl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD11226775
• PubChem SID: 162027305
• PubChem CID: 45598121

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.229982
• LogD (pH = 7.4): 3.2299826
• Log P: 3.2299826
• Molar Refractivity: 44.6866 cm^3
• Polarizability: 17.707483 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false