methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate

• ChemBase编号: 37168
• 分子式: C8H7NO5S2
• 平均质量: 261.27488
• 单一同位素质量: 260.97656433
• SMILES: S1(=O)(=O)c2c(C(=C(N1)C(=O)OC)O)scc2
• Canonical SMILES: COC(=O)C1=C(O)c2c(S(=O)(=O)N1)ccs2
• InChI: InChI=1S/C8H7NO5S2/c1-14-8(11)5-6(10)7-4(2-3-15-7)16(12,13)9-5/h2-3,9-10H,1H3
• InChIKey: QHDGDSKIUCBIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate; methyl 4-hydroxy-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• IUPAC传统名: methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate; methyl 4-hydroxy-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• 别名: Methyl 4-hydroxy-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide

登记号

• CAS号: 98827-44-2
• MDL号: MFCD08460399
• PubChem SID: 161000475
• PubChem CID: 54707628

理论计算性质

• Acid pKa: 2.1385791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4756272
• LogD (pH = 7.4): -2.7971673
• Log P: 0.24580857
• 摩尔折射率: 57.3719 cm^3
• 极化性: 22.404335 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false