4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 631275
• 分子式: C15H16F3NO4S
• 平均质量: 363.3520496
• 单一同位素质量: 363.07521366
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2CC(C(F)(F)F)OCC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO4S/c16-15(17,18)12-10-19(8-9-23-12)13(20)14(6-7-14)24(21,22)11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: SIQKTMKOLUFHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(benzenesulfonyl)cyclopropanecarbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8785894
• LogD (pH = 7.4): 1.8785894
• Log P: 1.8785894
• 摩尔折射率: 78.9586 cm^3
• 极化性: 30.981495 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.91
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4