4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 519377
• Molecular Formular: C15H11F3N2O2S
• Molecular Mass: 340.3202496
• Monoisotopic Mass: 340.04933326
• SMILES: S(=O)(=O)(c1ccc(c2c3c([nH]cn3)cc(C(F)(F)F)c2)cc1)C
• Canonical SMILES: FC(c1cc(c2ccc(cc2)S(=O)(=O)C)c2c(c1)[nH]cn2)(F)F
• InChI: InChI=1S/C15H11F3N2O2S/c1-23(21,22)11-4-2-9(3-5-11)12-6-10(15(16,17)18)7-13-14(12)20-8-19-13/h2-8H,1H3,(H,19,20)
• InChIKey: WUFSHDXYYVBQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4-[4-(methylsulfonyl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3987565
• LogD (pH = 7.4): 2.6208036
• Log P: 2.6248863
• Molar Refractivity: 80.082 cm^3
• Polarizability: 32.53753 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.1
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2