2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 265905
• 分子式: C13H10Cl2N2O4S
• 平均质量: 361.2005
• 单一同位素质量: 359.97383317
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)NCc1cnccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1S(=O)(=O)NCc1cccnc1)C(=O)O
• InChI: InChI=1S/C13H10Cl2N2O4S/c14-10-5-11(15)12(4-9(10)13(18)19)22(20,21)17-7-8-2-1-3-16-6-8/h1-6,17H,7H2,(H,18,19)
• InChIKey: KOWUPYHMTMYGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• 别名: 2,4-dichloro-5-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

登记号

• MDL号: MFCD07338972
• PubChem SID: 164321815
• PubChem CID: 7996300

理论计算性质

• Acid pKa: 2.795366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26335657
• LogD (pH = 7.4): -1.1732047
• Log P: 0.9745937
• 摩尔折射率: 82.4341 cm^3
• 极化性: 32.46813 Å^3
• 极化表面积: 96.36 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

• 熔点: 245 - 247°C
• 疏水性(logP): 2.086

产品相关信息

• 纯度: 95%