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

• ChemBase编号: 589585
• 分子式: C17H18FNO5S
• 平均质量: 367.3919232
• 单一同位素质量: 367.0889719
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(c(cc2)F)CO)c1)NC(C)C
• Canonical SMILES: OCc1cc(ccc1F)c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H18FNO5S/c1-10(2)19-25(23,24)15-7-12(6-13(8-15)17(21)22)11-3-4-16(18)14(5-11)9-20/h3-8,10,19-20H,9H2,1-2H3,(H,21,22)
• InChIKey: OHLSJBXVQYLKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-(isopropylsulfamoyl)benzoic acid
• 别名: 4'-fluoro-3'-(hydroxymethyl)-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6686168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4273659
• LogD (pH = 7.4): -1.062077
• Log P: 2.256496
• 摩尔折射率: 91.7047 cm^3
• 极化性: 36.556965 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5