2-chloro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 732962
• 分子式: C12H11ClF3NO4S
• 平均质量: 357.7332496
• 单一同位素质量: 357.00494118
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3NO4S/c13-8-2-1-6(12(14,15)16)3-7(8)11(19)17-9-4-22(20,21)5-10(9)18/h1-3,9-10,18H,4-5H2,(H,17,19)/t9-,10-/m1/s1
• InChIKey: ORSNXGFXDVHWNS-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.160317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61924416
• LogD (pH = 7.4): 0.61924356
• Log P: 0.6192443
• 摩尔折射率: 72.0461 cm^3
• 极化性: 28.050137 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.2
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3