2-bromopyridin-3-yl trifluoromethanesulfonate

• ChemBase ID: 180566
• Molecular Formular: C6H3BrF3NO3S
• Molecular Mass: 306.0571296
• Monoisotopic Mass: 304.89691062
• SMILES: C(S(=O)(=O)Oc1c(nccc1)Br)(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1cccnc1Br)(F)F
• InChI: InChI=1S/C6H3BrF3NO3S/c7-5-4(2-1-3-11-5)14-15(12,13)6(8,9)10/h1-3H
• InChIKey: DWJIUNKBHIJMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopyridin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: 2-bromopyridin-3-yl trifluoromethanesulfonate
• Synonyms: Methanesulfonic acid,1,1,1-trifluoro-, 2-bromo-3-pyridinyl ester

Database IDs

• CAS Number: 157373-97-2
• PubChem SID: 164236476
• PubChem CID: 10686062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9405572
• LogD (pH = 7.4): 2.9405584
• Log P: 2.9405584
• Molar Refractivity: 47.5499 cm^3
• Polarizability: 19.20159 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true