2-{4-[3-(trifluoromethyl)benzenesulfonyl]morpholin-3-yl}acetic acid

• ChemBase编号: 474898
• 分子式: C13H14F3NO5S
• 平均质量: 353.3141696
• 单一同位素质量: 353.05447821
• SMILES: S(=O)(=O)(N1C(CC(=O)O)COCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CC1COCCN1S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO5S/c14-13(15,16)9-2-1-3-11(6-9)23(20,21)17-4-5-22-8-10(17)7-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19)
• InChIKey: HOCBJOFEZICREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(trifluoromethyl)benzenesulfonyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[3-(trifluoromethyl)benzenesulfonyl]morpholin-3-yl}acetic acid
• 别名: (4-{[3-(trifluoromethyl)phenyl]sulfonyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7466419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29300275
• LogD (pH = 7.4): -1.8253366
• Log P: 1.4607399
• 摩尔折射率: 73.5117 cm^3
• 极化性: 28.615541 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 1.79
• LOG S: -2.91
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3