methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate

• ChemBase编号: 82368
• 分子式: C13H11ClO4S2
• 平均质量: 330.80704
• 单一同位素质量: 329.97872851
• SMILES: S(=O)(=O)(c1csc(c1C)C(=O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1scc(c1C)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO4S2/c1-8-11(7-19-12(8)13(15)18-2)20(16,17)10-5-3-9(14)4-6-10/h3-7H,1-2H3
• InChIKey: QYCQNXGCCPPUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate
• 别名: methyl 4-[(4-chlorophenyl)sulphonyl]-3-methylthiophene-2-carboxylate; methyl 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylate

登记号

• CAS号: 175137-60-7
• MDL号: MFCD00067876
• PubChem SID: 162069487
• PubChem CID: 2778437

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9619048
• LogD (pH = 7.4): 3.9619048
• Log P: 3.9619048
• 摩尔折射率: 78.3514 cm^3
• 极化性: 31.239664 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%