3-(2-chloro-4-fluorophenyl)-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase编号: 534214
• 分子式: C16H13ClFNO4S
• 平均质量: 369.7951232
• 单一同位素质量: 369.0237848
• SMILES: S(=O)(=O)(c1cc(c2c(cc(cc2)F)Cl)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C16H13ClFNO4S/c17-15-8-11(18)1-4-14(15)9-5-10(16(20)21)7-13(6-9)24(22,23)19-12-2-3-12/h1,4-8,12,19H,2-3H2,(H,20,21)
• InChIKey: QUVRVKUKMIDRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-fluorophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• IUPAC传统名: 3-(2-chloro-4-fluorophenyl)-5-(cyclopropylsulfamoyl)benzoic acid
• 别名: 2'-chloro-5-[(cyclopropylamino)sulfonyl]-4'-fluorobiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6611683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.483748
• LogD (pH = 7.4): -0.0013930801
• Log P: 3.3200722
• 摩尔折射率: 87.7374 cm^3
• 极化性: 35.29257 Å^3
• 极化表面积: 83.47 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.74
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4