(6-bromopyridin-2-yl)methanesulfonyl chloride

• ChemBase ID: 814278
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: C(S(=O)(=O)Cl)c1nc(ccc1)Br
• Canonical SMILES: Brc1cccc(n1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H5BrClNO2S/c7-6-3-1-2-5(9-6)4-12(8,10)11/h1-3H,4H2
• InChIKey: XICLZWXIQFNVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromopyridin-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: (6-bromopyridin-2-yl)methanesulfonyl chloride
• Synonyms: (6-bromopyridin-2-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196152-82-5

CALCULATED PROPERTIES

• Acid pKa: 17.004498
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8241376
• LogD (pH = 7.4): 1.8241376
• Log P: 1.8241376
• Molar Refractivity: 50.8731 cm^3
• Polarizability: 20.50544 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%