3-bromo-5-methanesulfonylpyridine

• ChemBase ID: 75588
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: S(=O)(=O)(c1cc(cnc1)Br)C
• Canonical SMILES: Brc1cncc(c1)S(=O)(=O)C
• InChI: InChI=1S/C6H6BrNO2S/c1-11(9,10)6-2-5(7)3-8-4-6/h2-4H,1H3
• InChIKey: CNAIMMQZMLBREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methanesulfonylpyridine
• IUPAC Traditional name: 3-bromo-5-methanesulfonylpyridine
• Synonyms: 3-Bromo-5-(methylsulphonyl)pyridine 98%

Database IDs

• CAS Number: 445491-71-4
• MDL Number: MFCD09801057
• PubChem SID: 162040506
• PubChem CID: 22391981

CALCULATED PROPERTIES

• Acid pKa: 19.596392
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3646344
• LogD (pH = 7.4): 0.36463454
• Log P: 0.36463454
• Molar Refractivity: 45.5275 cm^3
• Polarizability: 18.421953 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant