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

• ChemBase编号: 726267
• 分子式: C17H18FNO6S
• 平均质量: 383.3913232
• 单一同位素质量: 383.08388652
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(c(cc2)F)CO)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(c(c1)CO)F)C(=O)O
• InChI: InChI=1S/C17H18FNO6S/c1-25-5-4-19-26(23,24)15-8-12(7-13(9-15)17(21)22)11-2-3-16(18)14(6-11)10-20/h2-3,6-9,19-20H,4-5,10H2,1H3,(H,21,22)
• InChIKey: KPLTWVTUXMBAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6686683
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.39294276
• LogD (pH = 7.4): -1.8824134
• Log P: 1.4361376
• 摩尔折射率: 93.5808 cm^3
• 极化性: 37.289474 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: 1.75
• LOG S: -3.49
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7