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

• ChemBase ID: 290541
• Molecular Formular: C10H9BrN2O2S
• Molecular Mass: 301.15966
• Monoisotopic Mass: 299.95681054
• SMILES: Cc1nccn1S(=O)(=O)c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)n1ccnc1C
• InChI: InChI=1S/C10H9BrN2O2S/c1-8-12-6-7-13(8)16(14,15)10-4-2-9(11)3-5-10/h2-7H,1H3
• InChIKey: SPOIIUHBZFJLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 324776-97-8
• PubChem SID: 180676072
• PubChem CID: 804701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6089011
• LogD (pH = 7.4): 1.6750411
• Log P: 1.6759672
• Molar Refractivity: 64.0966 cm^3
• Polarizability: 25.530674 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%