methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate

• ChemBase编号: 235069
• 分子式: C12H14N2O6S
• 平均质量: 314.31436
• 单一同位素质量: 314.05725718
• SMILES: c1(c([N+](=O)[O-])cc(c(c1)SC(=O)N(C)C)OC)C(=O)OC
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1SC(=O)N(C)C)C(=O)OC
• InChI: InChI=1S/C12H14N2O6S/c1-13(2)12(16)21-10-5-7(11(15)20-4)8(14(17)18)6-9(10)19-3/h5-6H,1-4H3
• InChIKey: SDCGQAXAAIARJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate
• IUPAC传统名: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate
• 别名: methyl 5-[(dimethylcarbamoyl)sulfanyl]-4-methoxy-2-nitrobenzoate

登记号

• MDL号: MFCD22056362
• PubChem SID: 164290979
• PubChem CID: 71755428

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9546578
• LogD (pH = 7.4): 1.9546578
• Log P: 1.9546578
• 摩尔折射率: 77.917 cm^3
• 极化性: 29.107252 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 1.707

产品相关信息

• 纯度: 95%