5-bromo-2-methanesulfonylpyridine

• ChemBase ID: 64249
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: S(=O)(=O)(c1ncc(cc1)Br)C
• Canonical SMILES: Brc1ccc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C6H6BrNO2S/c1-11(9,10)6-3-2-5(7)4-8-6/h2-4H,1H3
• InChIKey: QUSHOBXANACYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methanesulfonylpyridine
• IUPAC Traditional name: 5-bromo-2-methanesulfonylpyridine
• Synonyms: (5-Bromopyridin-2-yl) methyl sulphone; 5-Bromo-2-(methylsulphonyl)pyridine; 5-Bromo-2-methylsulphonylpyridine

Database IDs

• CAS Number: 98626-95-0
• MDL Number: MFCD04974510
• PubChem SID: 162029988
• PubChem CID: 13433424

CALCULATED PROPERTIES

• Acid pKa: 19.40013
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9590921
• LogD (pH = 7.4): 0.9590921
• Log P: 0.9590921
• Molar Refractivity: 45.841 cm^3
• Polarizability: 18.428703 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%