1-ethyl-2-methyl-5-trifluoromethanesulfonyl-1H-1,3-benzodiazole

• ChemBase ID: 99153
• Molecular Formular: C11H11F3N2O2S
• Molecular Mass: 292.2774496
• Monoisotopic Mass: 292.04933326
• SMILES: n1(c2c(cc(cc2)S(=O)(=O)C(F)(F)F)nc1C)CC
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O2S/c1-3-16-7(2)15-9-6-8(4-5-10(9)16)19(17,18)11(12,13)14/h4-6H,3H2,1-2H3
• InChIKey: DBDYZOLYNLUOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-5-trifluoromethanesulfonyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-methyl-5-trifluoromethanesulfonyl-1,3-benzodiazole
• Synonyms: 1-Ethyl-2-methyl-5-(trifluoromethylsulphonyl)benzimidazole; 1-ethyl-2-methyl-5-[(trifluoromethyl)sulfonyl]-1H-benzimidazole

Database IDs

• CAS Number: 732-20-7
• MDL Number: MFCD00437308
• PubChem SID: 162085445
• PubChem CID: 594620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8876438
• LogD (pH = 7.4): 2.911459
• Log P: 2.911772
• Molar Refractivity: 62.8881 cm^3
• Polarizability: 25.333479 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.274

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%