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

• ChemBase编号: 830735
• 分子式: C17H16FNO5S
• 平均质量: 365.3760432
• 单一同位素质量: 365.07332184
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(c(cc2)F)CO)c1)NC1CC1
• Canonical SMILES: OCc1cc(ccc1F)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C17H16FNO5S/c18-16-4-1-10(5-13(16)9-20)11-6-12(17(21)22)8-15(7-11)25(23,24)19-14-2-3-14/h1,4-8,14,19-20H,2-3,9H2,(H,21,22)
• InChIKey: SCLINASAPOMWSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6686065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11953753
• LogD (pH = 7.4): -1.3699023
• Log P: 1.9486777
• 摩尔折射率: 89.7485 cm^3
• 极化性: 35.842426 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: 2.11
• LOG S: -3.67
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5