methyl 2-chloro-5-(diethylsulfamoyl)benzoate

• ChemBase编号: 254090
• 分子式: C12H16ClNO4S
• 平均质量: 305.77774
• 单一同位素质量: 305.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)OC)Cl)CC
• InChI: InChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(13)10(8-9)12(15)18-3/h6-8H,4-5H2,1-3H3
• InChIKey: YIYAKNSJAKSAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-(diethylsulfamoyl)benzoate
• IUPAC传统名: methyl 2-chloro-5-(diethylsulfamoyl)benzoate
• 别名: methyl 2-chloro-5-[(diethylamino)sulfonyl]benzoate

登记号

• MDL号: MFCD00814541
• PubChem SID: 164310000
• PubChem CID: 2843192

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3477662
• LogD (pH = 7.4): 2.3477662
• Log P: 2.3477662
• 摩尔折射率: 74.3366 cm^3
• 极化性: 29.381075 Å^3
• 极化表面积: 63.68 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): 2.637

产品相关信息

• 纯度: 95%