(3R,4R)-3-chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1$l^{6}-thiolane-1,1-dione

• ChemBase编号: 95913
• 分子式: C10H9ClF3NO2S2
• 平均质量: 331.7621696
• 单一同位素质量: 330.97153287
• SMILES: S1(=O)(=O)C[C@@H](Sc2ccc(cn2)C(F)(F)F)[C@@H](C1)Cl
• Canonical SMILES: Cl[C@@H]1CS(=O)(=O)C[C@H]1Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2S2/c11-7-4-19(16,17)5-8(7)18-9-2-1-6(3-15-9)10(12,13)14/h1-3,7-8H,4-5H2/t7-,8-/m1/s1
• InChIKey: NERDALLDQFESSW-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1$l^{6}-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-chloro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1$l^{6}-thiolane-1,1-dione
• 别名: 3-chloro-4-{[5-(trifluoromethyl)-2-pyridyl]thio}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

登记号

• MDL号: MFCD00097089
• PubChem SID: 162082562
• PubChem CID: 71299612

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9003546
• LogD (pH = 7.4): 1.9006137
• Log P: 1.9006169
• 摩尔折射率: 67.4633 cm^3
• 极化性: 26.546053 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true