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

• ChemBase ID: 176303
• Molecular Formular: C14H25F5OS
• Molecular Mass: 336.404716
• Monoisotopic Mass: 336.15462752
• SMILES: OCCCCCCCCCSCCCC(F)(F)C(F)(F)F
• Canonical SMILES: OCCCCCCCCCSCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2
• InChIKey: AZSKACXKBRDCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 511545-94-1
• PubChem SID: 164232213
• PubChem CID: 53486377

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1304474
• LogD (pH = 7.4): 5.1304474
• Log P: 5.1304474
• Molar Refractivity: 77.5359 cm^3
• Polarizability: 29.072237 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Yellow Semi-solid

DETAILS

Toronto Research Chemicals - P270335

Used in the preparation of N-phenylcarboxamide derivatives as antitumor agents.