1-fluoro-4-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97763
• Molecular Formular: C6H4F6S
• Molecular Mass: 222.1513792
• Monoisotopic Mass: 221.99379045
• SMILES: S(c1ccc(cc1)F)(F)(F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F6S/c7-5-1-3-6(4-2-5)13(8,9,10,11)12/h1-4H
• InChIKey: MURGBRJOSPNBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1-Fluoro-4-(pentafluorothio)benzene; 4-Fluorophenylsulphur pentafluoride

Database IDs

• CAS Number: 1063625-86-4
• MDL Number: MFCD16817601
• PubChem SID: 162084317
• PubChem CID: 23233210

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: 13.971561 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C/81mm
• Density: 1.575

Safety Information

• Storage Warning: Flammable/Harmful