2-methyl-3-nitro-5-sulfamoylbenzoic acid

• ChemBase编号: 276462
• 分子式: C8H8N2O6S
• 平均质量: 260.22392
• 单一同位素质量: 260.01030699
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C(=O)O)C)N
• Canonical SMILES: OC(=O)c1cc(cc(c1C)[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C8H8N2O6S/c1-4-6(8(11)12)2-5(17(9,15)16)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)(H2,9,15,16)
• InChIKey: IBHZUXQNTMJESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-nitro-5-sulfamoylbenzoic acid
• IUPAC传统名: 2-methyl-3-nitro-5-sulfamoylbenzoic acid
• 别名: 2-methyl-3-nitro-5-sulfamoylbenzoic acid

登记号

• MDL号: MFCD18627297
• PubChem SID: 164332372
• PubChem CID: 54594200

理论计算性质

• Acid pKa: 3.2824268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5092643
• LogD (pH = 7.4): -2.740465
• Log P: 0.69026506
• 摩尔折射率: 57.838 cm^3
• 极化性: 21.884037 Å^3
• 极化表面积: 143.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 0.642

产品相关信息

• 纯度: 95%