2-[(4-bromophenyl)sulfanyl]-N-(pentafluorophenyl)acetamide

• ChemBase编号: 95972
• 分子式: C14H7BrF5NOS
• 平均质量: 412.172496
• 单一同位素质量: 410.93518795
• SMILES: N(c1c(c(c(c(c1F)F)F)F)F)C(=O)CSc1ccc(cc1)Br
• Canonical SMILES: O=C(Nc1c(F)c(F)c(c(c1F)F)F)CSc1ccc(cc1)Br
• InChI: InChI=1S/C14H7BrF5NOS/c15-6-1-3-7(4-2-6)23-5-8(22)21-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5H2,(H,21,22)
• InChIKey: FGSGMAFEVGQHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-bromophenyl)sulfanyl]-N-(pentafluorophenyl)acetamide
• IUPAC传统名: 2-[(4-bromophenyl)sulfanyl]-N-(pentafluorophenyl)acetamide
• 别名: N1-(2,3,4,5,6-pentafluorophenyl)-2-[(4-bromophenyl)thio]acetamide

登记号

• MDL号: MFCD00098832
• PubChem SID: 162082621
• PubChem CID: 2780741

理论计算性质

• Acid pKa: 10.221718
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6846685
• LogD (pH = 7.4): 4.684055
• Log P: 4.6846766
• 摩尔折射率: 82.0312 cm^3
• 极化性: 29.742031 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true