methyl 3-hydrazinyl-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 82485
• 分子式: C9H14N2O4S2
• 平均质量: 278.34846
• 单一同位素质量: 278.03949894
• SMILES: S(=O)(=O)(c1csc(c1NN)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1scc(c1NN)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H14N2O4S2/c1-5(2)17(13,14)6-4-16-8(7(6)11-10)9(12)15-3/h4-5,11H,10H2,1-3H3
• InChIKey: IRBOXQLZUVJTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-hydrazinyl-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-hydrazinyl-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• 别名: methyl 3-hydrazino-4-(isopropylsulphonyl)thiophene-2-carboxylate

登记号

• CAS号: 175201-97-5
• MDL号: MFCD00067962
• PubChem SID: 162069604
• PubChem CID: 2778636

理论计算性质

• Acid pKa: 16.720798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8444287
• LogD (pH = 7.4): 1.8485616
• Log P: 1.8493167
• 摩尔折射率: 67.6849 cm^3
• 极化性: 25.816916 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true