methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase编号: 90245
• 分子式: C9H11NO6S2
• 平均质量: 293.31674
• 单一同位素质量: 293.00277908
• SMILES: s1c(c(cc1)S(=O)(=O)NCC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC
• InChI: InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3
• InChIKey: KUTKKTKUSGIBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
• 别名: Methyl 3-(N-(2-methoxy-2-oxoethyl)sulfamoyl)thiophene-2-carboxylate; Methyl 3-{[(2-methoxy-2-oxoethyl)amino]sulphamoyl}thiophene-2-carboxylate; Methyl 3-[(methoxycarbonyl)methyl]sulphamoylthiophene-2-carboxylate

登记号

• CAS号: 106820-63-7
• MDL号: MFCD01570165
• PubChem SID: 162077082
• PubChem CID: 717593

理论计算性质

• Acid pKa: 8.690916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34294054
• LogD (pH = 7.4): 0.32403937
• Log P: 0.34318835
• 摩尔折射率: 62.8815 cm^3
• 极化性: 25.330112 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 98%