methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 698585
• 分子式: C11H11ClF3NO5S2
• 平均质量: 393.7869496
• 单一同位素质量: 392.9719268
• SMILES: c1(S(=O)(=O)N2CC(C(F)(F)F)OCC2)c(sc(c1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)N1CCOC(C1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H11ClF3NO5S2/c1-20-10(17)9-6(4-8(12)22-9)23(18,19)16-2-3-21-7(5-16)11(13,14)15/h4,7H,2-3,5H2,1H3
• InChIKey: GWYTWNFRJWAELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 5-chloro-3-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 5-chloro-3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5093906
• LogD (pH = 7.4): 2.5093906
• Log P: 2.5093906
• 摩尔折射率: 75.084 cm^3
• 极化性: 29.812342 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.63
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4