3-(5-nitro-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid

• ChemBase编号: 96766
• 分子式: C15H9F3N2O4S
• 平均质量: 370.3031696
• 单一同位素质量: 370.02351244
• SMILES: [N+](=O)(c1ccc(c(c1)/C=C\C(=O)O)Sc1ncc(cc1)C(F)(F)F)[O-]
• Canonical SMILES: OC(=O)/C=C\c1cc(ccc1Sc1ccc(cn1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H9F3N2O4S/c16-15(17,18)10-2-5-13(19-8-10)25-12-4-3-11(20(23)24)7-9(12)1-6-14(21)22/h1-8H,(H,21,22)
• InChIKey: XYOUZHFSFDPHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-nitro-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• IUPAC传统名: 3-(5-nitro-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• 别名: 3-(5-nitro-2-{[5-(trifluoromethyl)-2-pyridyl]thio}phenyl)acrylic acid

登记号

• MDL号: MFCD00278469
• PubChem SID: 162083415
• PubChem CID: 5709564

理论计算性质

• Acid pKa: 3.0959187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.110194
• LogD (pH = 7.4): 1.052209
• Log P: 4.3146925
• 摩尔折射率: 87.199 cm^3
• 极化性: 31.104528 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true