2-(thiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]acetic acid

• ChemBase编号: 451736
• 分子式: C13H14F3NO3S
• 平均质量: 321.3153696
• 单一同位素质量: 321.06464897
• SMILES: C(Oc1cc(C(N2CCSCC2)C(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1cccc(c1)OC(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C13H14F3NO3S/c14-13(15,16)20-10-3-1-2-9(8-10)11(12(18)19)17-4-6-21-7-5-17/h1-3,8,11H,4-7H2,(H,18,19)
• InChIKey: AAEVQYVQBCXTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]acetic acid
• IUPAC传统名: thiomorpholin-4-yl[3-(trifluoromethoxy)phenyl]acetic acid
• 别名: thiomorpholin-4-yl[3-(trifluoromethoxy)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2226104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67325675
• LogD (pH = 7.4): 0.6342449
• Log P: 0.673578
• 摩尔折射率: 68.861 cm^3
• 极化性: 27.6739 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5