1-bromo-9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonane

• ChemBase编号: 176269
• 分子式: C23H42BrF5S2
• 平均质量: 557.605596
• 单一同位素质量: 556.18314644
• SMILES: BrCCCCCCCCCSCCCCCCCCCSCCCC(F)(F)C(F)(F)F
• Canonical SMILES: BrCCCCCCCCCSCCCCCCCCCSCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C23H42BrF5S2/c24-17-11-7-3-1-4-8-12-18-30-19-13-9-5-2-6-10-14-20-31-21-15-16-22(25,26)23(27,28)29/h1-21H2
• InChIKey: KFJVBLRQDLRGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonane
• IUPAC传统名: 1-bromo-9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonane
• 别名: 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]thio]nonyl Bromide; 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl]sulfenyl]nonyl Bromide

登记号

• PubChem SID: 164232179
• PubChem CID: 71751486

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 10.315199
• LogD (pH = 7.4): 10.315199
• Log P: 10.315199
• 摩尔折射率: 133.1065 cm^3
• 极化性: 50.609566 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - P227255

Intermediate in the synthesis of Fulvestrant (F862500) impurity C.