3-(4-hydroxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 522989
• 分子式: C17H17NO6S
• 平均质量: 363.38498
• 单一同位素质量: 363.07765827
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)O)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H17NO6S/c19-15-3-1-12(2-4-15)13-9-14(17(20)21)11-16(10-13)25(22,23)18-5-7-24-8-6-18/h1-4,9-11,19H,5-8H2,(H,20,21)
• InChIKey: HMTGHJMWVOWUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-(4-hydroxyphenyl)-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 4'-hydroxy-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6681397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020231191
• LogD (pH = 7.4): -1.5102214
• Log P: 1.8093712
• 摩尔折射率: 91.4571 cm^3
• 极化性: 36.83549 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.24
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3