1-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]ethan-1-one

• ChemBase ID: 248214
• Molecular Formular: C5H5F5OS
• Molecular Mass: 208.149616
• Monoisotopic Mass: 207.99812688
• SMILES: C(C(F)(F)F)(CSC(=O)C)(F)F
• Canonical SMILES: CC(=O)SCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H5F5OS/c1-3(11)12-2-4(6,7)5(8,9)10/h2H2,1H3
• InChIKey: ADIIXGLZIWCYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]ethanone
• Synonyms: 1-[(2,2,3,3,3-pentafluoropropyl)sulfanyl]ethan-1-one

Database IDs

• PubChem SID: 164304124
• PubChem CID: 71758413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8445299
• LogD (pH = 7.4): 1.8445299
• Log P: 1.8445299
• Molar Refractivity: 34.1402 cm^3
• Polarizability: 12.692082 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.64

Product Information

• Purity: 95%