3-[4-(2-carboxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 606577
• 分子式: C19H21NO6S
• 平均质量: 391.43814
• 单一同位素质量: 391.1089584
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CCC(=O)O)NC(C)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C19H21NO6S/c1-12(2)20-27(25,26)17-10-15(9-16(11-17)19(23)24)14-6-3-13(4-7-14)5-8-18(21)22/h3-4,6-7,9-12,20H,5,8H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RMADDITYLPSOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-carboxyethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-(2-carboxyethyl)phenyl]-5-(isopropylsulfamoyl)benzoic acid
• 别名: 4'-(2-carboxyethyl)-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.543089
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.03374948
• LogD (pH = 7.4): -3.2449214
• Log P: 2.963461
• 摩尔折射率: 100.581 cm^3
• 极化性: 40.4496 Å^3
• 极化表面积: 120.77 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: 3
• Log P: 3.49
• LOG S: -4.64
• 极化表面积: 120.77 Å^2
• 可自由旋转的化学键: 7