2-Methyl-5-[(trifluoromethyl)sulphonyl]-1H-benzimidazole

• Catalog: OFC98589221
• CAS: 98589-22-1
• Category: Fluorinated Benzimidazoles
• Synonyms: 2-Methyl-1H-benzimidazol-5-yl trifluoromethyl sulphone
• MDL Number: MFCD22628761

• IUPAC Name: 2-methyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
• InChI: InChI=1S/C9H7F3N2O2S/c1-5-13-7-3-2-6(4-8(7)14-5)17(15,16)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChI Key: OSLKFJKMDUSFIT-UHFFFAOYSA-N
• Isomeric SMILES: CC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C(F)(F)F

• Molecular Formula: C9H7F3N2O2S
• Molecular Weight: 264.22

• XLogP3-AA: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 264.01803313 g/mol
• Monoisotopic Mass: 264.01803313 g/mol
• Topological Polar Surface Area: 71.2Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 390