4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid

• ChemBase编号: 250977
• 分子式: C14H13ClN2O6S2
• 平均质量: 404.84582
• 单一同位素质量: 403.99035583
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C14H13ClN2O6S2/c15-12-6-3-10(14(18)19)7-13(12)25(22,23)17-8-9-1-4-11(5-2-9)24(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
• InChIKey: VFBBWVHYYRJPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid
• IUPAC传统名: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid
• 别名: 4-chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid

登记号

• MDL号: MFCD06367429
• PubChem SID: 164306887
• PubChem CID: 2440888

理论计算性质

• Acid pKa: 3.7940404
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.31296262
• LogD (pH = 7.4): -1.8782866
• Log P: 1.3950841
• 摩尔折射率: 91.9441 cm^3
• 极化性: 36.763912 Å^3
• 极化表面积: 143.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.592

产品相关信息

• 纯度: 95%