pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate

• ChemBase编号: 97369
• 分子式: C16H6F5NO2S
• 平均质量: 371.281356
• 单一同位素质量: 371.00394054
• SMILES: Fc1c(c(c(c(c1OC(=O)c1ccc(s1)c1cccnc1)F)F)F)F
• Canonical SMILES: O=C(c1ccc(s1)c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-4-3-8(25-9)7-2-1-5-22-6-7/h1-6H
• InChIKey: IDMGFJPLJHXOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate
• IUPAC传统名: pentafluorophenyl 5-(pyridin-3-yl)thiophene-2-carboxylate
• 别名: pentafluorophenyl 5-pyrid-3-ylthiophene-2-carboxylate; Pentafluorophenyl 5-pyridin-3-ylthiophene-2-carboxylate 97%

登记号

• CAS号: 941716-94-5
• MDL号: MFCD09966156
• PubChem SID: 162083979
• PubChem CID: 43811045

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6576505
• LogD (pH = 7.4): 4.6869416
• Log P: 4.687331
• 摩尔折射率: 78.5962 cm^3
• 极化性: 29.972027 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%