methyl 3-(chlorosulfonyl)-5-(4-methylphenyl)thiophene-2-carboxylate

• ChemBase编号: 286318
• 分子式: C13H11ClO4S2
• 平均质量: 330.80704
• 单一同位素质量: 329.97872851
• SMILES: c1(c(sc(c1)c1ccc(cc1)C)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)Cl)c1ccc(cc1)C
• InChI: InChI=1S/C13H11ClO4S2/c1-8-3-5-9(6-4-8)10-7-11(20(14,16)17)12(19-10)13(15)18-2/h3-7H,1-2H3
• InChIKey: BTQRKKFJPAZRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(chlorosulfonyl)-5-(4-methylphenyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(chlorosulfonyl)-5-(4-methylphenyl)thiophene-2-carboxylate
• 别名: methyl 3-(chlorosulfonyl)-5-(4-methylphenyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD21602782
• PubChem SID: 180671849
• PubChem CID: 73994856

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.99326
• LogD (pH = 7.4): 3.99326
• Log P: 3.99326
• 摩尔折射率: 79.1289 cm^3
• 极化性: 32.239235 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

理化性质

• 疏水性(logP): 2.458

产品相关信息

• 纯度: 95%