2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetic acid

• ChemBase编号: 93658
• 分子式: C11H10F6N2O4S
• 平均质量: 380.2635192
• 单一同位素质量: 380.02654713
• SMILES: n1c(cc(nc1CSCC(=O)O)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: OC(=O)CSCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C11H10F6N2O4S/c12-10(13,14)4-22-7-1-8(23-5-11(15,16)17)19-6(18-7)2-24-3-9(20)21/h1H,2-5H2,(H,20,21)
• InChIKey: BDOQCTSTUDEDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetic acid
• IUPAC传统名: ({[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methyl}sulfanyl)acetic acid
• 别名: 2-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methylthio]acetic acid

登记号

• MDL号: MFCD04039219
• PubChem SID: 162080343
• PubChem CID: 2782653

理论计算性质

• Acid pKa: 3.0386474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58475846
• LogD (pH = 7.4): -0.48311636
• Log P: 2.872942
• 摩尔折射率: 70.5127 cm^3
• 极化性: 25.932209 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Irritant