2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase编号: 228609
• 分子式: C14H11ClFNO4S
• 平均质量: 343.7578432
• 单一同位素质量: 343.00813474
• SMILES: S(=O)(=O)(N(c1ccc(cc1)F)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C14H11ClFNO4S/c1-17(10-4-2-9(16)3-5-10)22(20,21)11-6-7-13(15)12(8-11)14(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: OQZORFCSUZSIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid
• 别名: 2-Chloro-5-[(4-fluoro-phenyl)-methyl-sulfamoyl]-benzoic acid

登记号

• MDL号: MFCD03147273
• PubChem SID: 164284519
• PubChem CID: 2396536

理论计算性质

• Acid pKa: 2.7394185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39586475
• LogD (pH = 7.4): -0.40957993
• Log P: 3.0889168
• 摩尔折射率: 80.0643 cm^3
• 极化性: 31.095135 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C
• 疏水性(logP): 3.175

产品相关信息

• 纯度: 95%