pyridin-3-yl trifluoromethanesulfonate

• ChemBase ID: 177211
• Molecular Formular: C6H4F3NO3S
• Molecular Mass: 227.1610696
• Monoisotopic Mass: 226.98639865
• SMILES: c1ccncc1OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)Oc1cccnc1
• InChI: InChI=1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-2-1-3-10-4-5/h1-4H
• InChIKey: ZRNDSLLIAOLRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: pyridin-3-yl trifluoromethanesulfonate
• Synonyms: 3-Trifluoromethanesulfonyloxypyridine; 3-Pyridyl Triflate; 1,1,1-Trifluoro-methanesulfonic Acid 3-Pyridinyl Ester; 3-Pyridyl Trifluoromethanesulfonate

Database IDs

• CAS Number: 107658-27-5
• PubChem SID: 164233121
• PubChem CID: 11031579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9622588
• LogD (pH = 7.4): 1.9662329
• Log P: 1.9662838
• Molar Refractivity: 39.0849 cm^3
• Polarizability: 15.916706 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil