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

• ChemBase编号: 606150
• 分子式: C16H17NO5S
• 平均质量: 335.37488
• 单一同位素质量: 335.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)O)C(=O)O)C
• InChI: InChI=1S/C16H17NO5S/c1-10(2)17-23(21,22)15-8-12(7-13(9-15)16(19)20)11-3-5-14(18)6-4-11/h3-10,17-18H,1-2H3,(H,19,20)
• InChIKey: ROXLEWBDQZTRHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.669093
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7488889
• LogD (pH = 7.4): -0.7423696
• Log P: 2.5775785
• 摩尔折射率: 86.6533 cm^3
• 极化性: 35.004486 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.09
• LOG S: -3.7
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4