2-methyl-4,4-dioxo-5,6-dihydro-1,4λ6-oxathiine-3-carboxylic acid

• ChemBase编号: 117942
• 分子式: C6H8O5S
• 平均质量: 192.18972
• 单一同位素质量: 192.00924436
• SMILES: S1(=O)(=O)C(=C(OCC1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=C(C)OCCS1(=O)=O
• InChI: InChI=1S/C6H8O5S/c1-4-5(6(7)8)12(9,10)3-2-11-4/h2-3H2,1H3,(H,7,8)
• InChIKey: CADWMFXAOSMONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4,4-dioxo-5,6-dihydro-1,4λ^6-oxathiine-3-carboxylic acid
• IUPAC传统名: 2-methyl-4,4-dioxo-5,6-dihydro-1,4λ^6-oxathiine-3-carboxylic acid
• 别名: 2-methyl-4,4-dioxo-5,6-dihydro-1,4$l^{6}-oxathiine-3-carboxylic acid; 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid 4,4-dioxide

登记号

• MDL号: MFCD16631894
• PubChem SID: 162090827
• PubChem CID: 12368327

理论计算性质

• Acid pKa: 3.3022516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4471374
• LogD (pH = 7.4): -4.6920414
• Log P: -1.266418
• 摩尔折射率: 41.3639 cm^3
• 极化性: 16.42843 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.475
• 疏水性(logP): -0.547

产品相关信息

• 纯度: 95%; 95+%