4-[(8-chloronaphthalen-1-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 695475
• 分子式: C15H13ClF3NO3S
• 平均质量: 379.7818296
• 单一同位素质量: 379.02567662
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1c2c(Cl)cccc2ccc1
• Canonical SMILES: Clc1cccc2c1c(ccc2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3NO3S/c16-11-5-1-3-10-4-2-6-12(14(10)11)24(21,22)20-7-8-23-13(9-20)15(17,18)19/h1-6,13H,7-9H2
• InChIKey: SSFJTHFYMMNVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloronaphthalen-1-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(8-chloronaphthalen-1-ylsulfonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(8-chloro-1-naphthyl)sulfonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.416513
• LogD (pH = 7.4): 3.416513
• Log P: 3.416513
• 摩尔折射率: 83.4591 cm^3
• 极化性: 33.50601 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.53
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2