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

• ChemBase ID: 176269
• Molecular Formular: C23H42BrF5S2
• Molecular Mass: 557.605596
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonane
• IUPAC Traditional name: 1-bromo-9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonane
• Synonyms: 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

Database IDs

• PubChem SID: 164232179
• PubChem CID: 71751486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.315199
• LogD (pH = 7.4): 10.315199
• Log P: 10.315199
• Molar Refractivity: 133.1065 cm^3
• Polarizability: 50.609566 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P227255

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