3-(4-fluoro-3-methylphenyl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 542563
• 分子式: C18H18FNO5S
• 平均质量: 379.4026232
• 单一同位素质量: 379.0889719
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cc(c(cc1)F)C)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H18FNO5S/c1-12-8-13(2-3-17(12)19)14-9-15(18(21)22)11-16(10-14)26(23,24)20-4-6-25-7-5-20/h2-3,8-11H,4-7H2,1H3,(H,21,22)
• InChIKey: ZRYYQCMDOJCLSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6677418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93909264
• LogD (pH = 7.4): -0.549123
• Log P: 2.76906
• 摩尔折射率: 94.7338 cm^3
• 极化性: 37.676037 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.94
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3