5-[(Trifluoromethyl)sulphonyl]-1H-benzimidazole

• Catalog: OFC1417341559
• CAS: 1417341-55-9
• Category: Fluorinated Benzimidazoles
• Synonyms: 1H-Benzimidazol-5-yl trifluoromethyl sulphone
• Purity: 95%
• MDL Number: MFCD22628760

• IUPAC Name: 6-(trifluoromethylsulfonyl)-1H-benzimidazole
• InChI: InChI=1S/C8H5F3N2O2S/c9-8(10,11)16(14,15)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)
• InChI Key: JEOFJOWCWVPMTM-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)C(F)(F)F)NC=N2

• Molecular Formula: C8H5F3N2O2S
• Molecular Weight: 250.20

• XLogP3-AA: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 250.00238307 g/mol
• Monoisotopic Mass: 250.00238307 g/mol
• Topological Polar Surface Area: 71.2Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 363