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

• ChemBase编号: 228629
• 分子式: C15H14ClNO5S
• 平均质量: 355.79336
• 单一同位素质量: 355.02812123
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C15H14ClNO5S/c1-17(10-3-5-11(22-2)6-4-10)23(20,21)12-7-8-14(16)13(9-12)15(18)19/h3-9H,1-2H3,(H,18,19)
• InChIKey: APWASPNYSYXNHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03150783
• PubChem SID: 164284539
• PubChem CID: 2342177

理论计算性质

• Acid pKa: 2.7394187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09549157
• LogD (pH = 7.4): -0.7099531
• Log P: 2.7885435
• 摩尔折射率: 86.3111 cm^3
• 极化性: 33.875652 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.884

产品相关信息

• 纯度: 95%