4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate

• ChemBase编号: 229000
• 分子式: C19H20ClNO6S
• 平均质量: 425.8832
• 单一同位素质量: 425.06998605
• SMILES: S(=O)(=O)(c1cc(C(=O)Oc2c(cc(C=O)cc2)OC)c(cc1)Cl)N(CC)CC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C19H20ClNO6S/c1-4-21(5-2)28(24,25)14-7-8-16(20)15(11-14)19(23)27-17-9-6-13(12-22)10-18(17)26-3/h6-12H,4-5H2,1-3H3
• InChIKey: MIJKECXILATYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate
• IUPAC传统名: 4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate
• 别名: 2-Chloro-5-diethylsulfamoyl-benzoic acid 4-formyl-2-methoxy-phenyl ester

登记号

• MDL号: MFCD03150621
• PubChem SID: 164284910
• PubChem CID: 2341875

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5605557
• LogD (pH = 7.4): 3.5605557
• Log P: 3.5605557
• 摩尔折射率: 107.1614 cm^3
• 极化性: 41.52531 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.535

产品相关信息

• 纯度: 95%