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

• ChemBase编号: 532491
• 分子式: C18H18FNO5S2
• 平均质量: 411.4676232
• 单一同位素质量: 411.0610429
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(c(cc1)F)CO)N1CCSCC1
• Canonical SMILES: OCc1cc(ccc1F)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)C(=O)O
• InChI: InChI=1S/C18H18FNO5S2/c19-17-2-1-12(7-15(17)11-21)13-8-14(18(22)23)10-16(9-13)27(24,25)20-3-5-26-6-4-20/h1-2,7-10,21H,3-6,11H2,(H,22,23)
• InChIKey: IZDVVIHWOUOXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6677191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23795882
• LogD (pH = 7.4): -1.2502437
• Log P: 2.0679479
• 摩尔折射率: 102.7941 cm^3
• 极化性: 40.739937 Å^3
• 极化表面积: 94.91 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.49
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4