9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol

• ChemBase ID: 176270
• Molecular Formular: C23H43F5OS2
• Molecular Mass: 494.708936
• Monoisotopic Mass: 494.2675491
• SMILES: OCCCCCCCCCSCCCCCCCCCSCCCC(F)(F)C(F)(F)F
• Canonical SMILES: OCCCCCCCCCSCCCCCCCCCSCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C23H43F5OS2/c24-22(25,23(26,27)28)16-15-21-31-20-14-10-6-2-5-9-13-19-30-18-12-8-4-1-3-7-11-17-29/h29H,1-21H2
• InChIKey: FWOFZCAHMYNSME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol
• IUPAC Traditional name: 9-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}sulfanyl)nonan-1-ol
• Synonyms: 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]thio]nonanol; 9-[[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl]sulfenyl]nonanol

Database IDs

• PubChem SID: 164232180
• PubChem CID: 71751487

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.775111
• LogD (pH = 7.4): 8.775111
• Log P: 8.775111
• Molar Refractivity: 127.072 cm^3
• Polarizability: 48.460835 Å^3
• Polar Surface Area: 20.23 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 - P227260

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