3-bromo-5-[(4-methylbenzenesulfonyl)methyl]pyridine

• ChemBase ID: 797087
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: n1cc(cc(c1)CS(=O)(=O)c1ccc(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Cc1cncc(c1)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-10-2-4-13(5-3-10)18(16,17)9-11-6-12(14)8-15-7-11/h2-8H,9H2,1H3
• InChIKey: UZAZPLXKWPMDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(4-methylbenzenesulfonyl)methyl]pyridine
• IUPAC Traditional name: 3-bromo-5-[(4-methylbenzenesulfonyl)methyl]pyridine
• Synonyms: 3-BroMo-5-(tosylMethyl)pyridine

Database IDs

• CAS Number: 866021-35-4

CALCULATED PROPERTIES

• Acid pKa: 15.354213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.753111
• LogD (pH = 7.4): 2.754698
• Log P: 2.7547183
• Molar Refractivity: 75.0983 cm^3
• Polarizability: 29.55728 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%