1-fluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97772
• Molecular Formular: C6H4F6S
• Molecular Mass: 222.1513792
• Monoisotopic Mass: 221.99379045
• SMILES: S(c1c(cccc1)F)(F)(F)(F)(F)F
• Canonical SMILES: Fc1ccccc1S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F6S/c7-5-3-1-2-4-6(5)13(8,9,10,11)12/h1-4H
• InChIKey: MHUHQWYOEMJKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-fluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1-Fluoro-2-(pentafluorothio)benzene; 2-Fluorophenylsulphur pentafluoride

Database IDs

• CAS Number: 864230-02-4
• PubChem SID: 162084324
• PubChem CID: 12174437

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0687
• LogD (pH = 7.4): 4.0687
• Log P: 4.0687
• Molar Refractivity: 38.953 cm^3
• Polarizability: 13.974069 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-155°C/637mm

Safety Information

• Storage Warning: Flammable/Harmful