3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 496170
• 分子式: C17H18FNO6S
• 平均质量: 383.3913232
• 单一同位素质量: 383.08388652
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)F)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H18FNO6S/c1-24-6-5-19-26(22,23)14-8-11(7-12(9-14)17(20)21)15-10-13(18)3-4-16(15)25-2/h3-4,7-10,19H,5-6H2,1-2H3,(H,20,21)
• InChIKey: KLMNIAQAWHIKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 5'-fluoro-2'-methoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.655436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20395607
• LogD (pH = 7.4): -1.2778469
• Log P: 2.0458162
• 摩尔折射率: 93.2281 cm^3
• 极化性: 37.35477 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7