1-[5-(4-methanesulfonylphenyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 755451
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: n1c([nH]c2c1cc(c1ccc(S(=O)(=O)C)cc1)cc2)C(O)C
• Canonical SMILES: CC(c1[nH]c2c(n1)cc(cc2)c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C16H16N2O3S/c1-10(19)16-17-14-8-5-12(9-15(14)18-16)11-3-6-13(7-4-11)22(2,20)21/h3-10,19H,1-2H3,(H,17,18)
• InChIKey: YQWLSRGFTXKVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-methanesulfonylphenyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(4-methanesulfonylphenyl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-{5-[4-(methylsulfonyl)phenyl]-1H-benzimidazol-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.040313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5716641
• LogD (pH = 7.4): 1.6208625
• Log P: 1.6216189
• Molar Refractivity: 84.7451 cm^3
• Polarizability: 35.88042 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.43
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3