1-(2-bromobenzenesulfonyl)-4-methyl-1H-imidazole

• ChemBase ID: 75619
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: n1cn(cc1C)S(=O)(=O)c1ccccc1Br
• Canonical SMILES: Cc1ncn(c1)S(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C10H9BrN2O2S/c1-8-6-13(7-12-8)16(14,15)10-5-3-2-4-9(10)11/h2-7H,1H3
• InChIKey: CEUSAKOLFNCHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)-4-methyl-1H-imidazole
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)-4-methylimidazole
• Synonyms: 1-[(2-Bromophenyl)sulphonyl]-4-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD09800970
• PubChem SID: 162040537
• PubChem CID: 26370013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6720114
• LogD (pH = 7.4): 1.6841156
• Log P: 1.6842726
• Molar Refractivity: 64.2474 cm^3
• Polarizability: 25.536535 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant