methyl 4-chloro-3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate

• ChemBase编号: 230648
• 分子式: C18H18ClNO5S
• 平均质量: 395.85722
• 单一同位素质量: 395.05942136
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)ccc1Cl)N(c1ccc(cc1)OC)CC=C
• Canonical SMILES: C=CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C18H18ClNO5S/c1-4-11-20(14-6-8-15(24-2)9-7-14)26(22,23)17-12-13(18(21)25-3)5-10-16(17)19/h4-10,12H,1,11H2,2-3H3
• InChIKey: AKTWZYPOYMQSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate
• IUPAC传统名: methyl 4-chloro-3-[(4-methoxyphenyl)(prop-2-en-1-yl)sulfamoyl]benzoate
• 别名: 3-[Allyl-(4-methoxy-phenyl)-sulfamoyl]-4-chloro-benzoic acid methyl ester

登记号

• MDL号: MFCD03152469
• PubChem SID: 164286558
• PubChem CID: 2345110

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8656874
• LogD (pH = 7.4): 3.8656874
• Log P: 3.8656874
• 摩尔折射率: 100.2429 cm^3
• 极化性: 39.36417 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.975

产品相关信息

• 纯度: 95%