methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate

• ChemBase编号: 10363
• 分子式: C7H7ClO5S2
• 平均质量: 270.71048
• 单一同位素质量: 269.942343
• SMILES: s1c(c(c(c1)C(=O)OC)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1csc(c1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO5S2/c1-12-5-4(6(9)13-2)3-14-7(5)15(8,10)11/h3H,1-2H3
• InChIKey: IJGCJDNTXHGTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate
• IUPAC传统名: methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate
• 别名: methyl 5-chlorosulfonyl-4-methoxythiophene-3-carboxylate; 3-Methoxy-4-(methoxycarbonyl)thiophene-2-sulfonyl chloride; Methyl 5-(chlorosulphonyl)-4-methoxythiophene-3-carboxylate; 3-Methoxy-4-(methoxycarbonyl)thiophene-2-sulphonyl chloride 97%

登记号

• CAS号: 175203-45-9
• MDL号: MFCD00173848
• PubChem SID: 160973670
• PubChem CID: 2779163

理论计算性质

• Acid pKa: 18.957762
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7117925
• LogD (pH = 7.4): 1.7117925
• Log P: 1.7117925
• 摩尔折射率: 55.0064 cm^3
• 极化性: 22.34817 Å^3
• 极化表面积: 69.67 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

• 熔点: 94-96°C

安全信息

• 保存注意事项: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 97%