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

• ChemBase编号: 595135
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(CO)cccc1)NC(C)C
• Canonical SMILES: OCc1ccccc1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)15-8-13(7-14(9-15)17(20)21)16-6-4-3-5-12(16)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21)
• InChIKey: CBGOXHROGZQCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6661372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2822689
• LogD (pH = 7.4): -1.2057458
• Log P: 2.113794
• 摩尔折射率: 91.4883 cm^3
• 极化性: 36.85484 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5