1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methyl-1H-imidazole

• ChemBase ID: 100115
• Molecular Formular: C11H8BrF3N2O2S
• Molecular Mass: 369.1576296
• Monoisotopic Mass: 367.94419517
• SMILES: n1c(n(S(=O)(=O)c2cc(cc(c2)Br)C(F)(F)F)cc1)C
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)n1ccnc1C)C(F)(F)F
• InChI: InChI=1S/C11H8BrF3N2O2S/c1-7-16-2-3-17(7)20(18,19)10-5-8(11(13,14)15)4-9(12)6-10/h2-6H,1H3
• InChIKey: ZVTPURGJBDJHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methylimidazole
• Synonyms: 1-{[3-Bromo-5-(trifluoromethyl)phenyl]sulphonyl}-2-methyl-1H-imidazole; 3-Bromo-5-[(2-methyl-1H-imidazol-1-yl)sulphonyl]benzotrifluoride; 1-((3-Bromo-5-(trifluoromethyl)phenyl)sulfonyl)-2-methyl-1H-imidazole

Database IDs

• CAS Number: 951884-57-4
• MDL Number: MFCD09801016
• PubChem SID: 162086341
• PubChem CID: 26986228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4867504
• LogD (pH = 7.4): 2.5528896
• Log P: 2.5538156
• Molar Refractivity: 70.0703 cm^3
• Polarizability: 27.021362 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%