(2-bromopyridin-4-yl)methanesulfonyl chloride

• ChemBase ID: 814282
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: C(S(=O)(=O)Cl)c1cc(ncc1)Br
• Canonical SMILES: Brc1nccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C6H5BrClNO2S/c7-6-3-5(1-2-9-6)4-12(8,10)11/h1-3H,4H2
• InChIKey: WRMYPCNKJYMYGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromopyridin-4-yl)methanesulfonyl chloride
• IUPAC Traditional name: (2-bromopyridin-4-yl)methanesulfonyl chloride
• Synonyms: (2-bromopyridin-4-yl)methanesulfonyl chloride

Database IDs

• CAS Number: 1196151-22-0

CALCULATED PROPERTIES

• Acid pKa: 17.557869
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4382558
• LogD (pH = 7.4): 1.4382869
• Log P: 1.4382873
• Molar Refractivity: 51.1477 cm^3
• Polarizability: 20.50425 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%