3-(3,4-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 374643
• 分子式: C16H15F2NO5S
• 平均质量: 371.3558064
• 单一同位素质量: 371.06390003
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(c(cc2)F)F)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C16H15F2NO5S/c1-24-5-4-19-25(22,23)13-7-11(6-12(8-13)16(20)21)10-2-3-14(17)15(18)9-10/h2-3,6-9,19H,4-5H2,1H3,(H,20,21)
• InChIKey: OSHRLWJBEYBYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3',4'-difluoro-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6674953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5159759
• LogD (pH = 7.4): -0.9728197
• Log P: 2.3461893
• 摩尔折射率: 86.9813 cm^3
• 极化性: 34.555912 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6