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

• ChemBase编号: 599920
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(CO)ccc1)NC(C)C
• Canonical SMILES: OCc1cccc(c1)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-11(2)18-24(22,23)16-8-14(7-15(9-16)17(20)21)13-5-3-4-12(6-13)10-19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21)
• InChIKey: PWKSXFTZOCDBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.668292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2843502
• LogD (pH = 7.4): -1.204907
• Log P: 2.113794
• 摩尔折射率: 91.4883 cm^3
• 极化性: 36.85376 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