3-[4-(hydroxymethyl)phenyl]-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 403025
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CO)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C17H19NO6S/c1-24-7-6-18-25(22,23)16-9-14(8-15(10-16)17(20)21)13-4-2-12(11-19)3-5-13/h2-5,8-10,18-19H,6-7,11H2,1H3,(H,20,21)
• InChIKey: XREJWFFZDURIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6685135
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.53579426
• LogD (pH = 7.4): -2.0251768
• Log P: 1.2934357
• 摩尔折射率: 93.3644 cm^3
• 极化性: 37.565628 Å^3
• 极化表面积: 112.93 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: 1.82
• LOG S: -3.42
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7