3-[4-(hydroxymethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 344092
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CO)N1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H19NO6S/c20-12-13-1-3-14(4-2-13)15-9-16(18(21)22)11-17(10-15)26(23,24)19-5-7-25-8-6-19/h1-4,9-11,20H,5-8,12H2,(H,21,22)
• InChIKey: KKBDYQORSPYULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(hydroxymethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-[4-(hydroxymethyl)phenyl]-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 4'-(hydroxymethyl)-5-(morpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6675086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48460576
• LogD (pH = 7.4): -1.9726859
• Log P: 1.3455868
• 摩尔折射率: 96.2921 cm^3
• 极化性: 38.681026 Å^3
• 极化表面积: 104.14 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4