1,3,5-trifluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97764
• Molecular Formular: C6H2F8S
• Molecular Mass: 258.1323056
• Monoisotopic Mass: 257.97494682
• SMILES: S(c1c(cc(cc1F)F)F)(F)(F)(F)(F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H2F8S/c7-3-1-4(8)6(5(9)2-3)15(10,11,12,13)14/h1-2H
• InChIKey: PXWQUZXUFKFHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trifluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1,3,5-trifluoro-2-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1-(Pentafluorothio)-2,4,6-trifluorobenzene; 2,4,6-Trifluorophenylsulphur pentafluoride

Database IDs

• CAS Number: 1062610-12-1
• MDL Number: MFCD18071066
• PubChem SID: 162084318
• PubChem CID: 53395378

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3477
• LogD (pH = 7.4): 4.3477
• Log P: 4.3477
• Molar Refractivity: 39.3858 cm^3
• Polarizability: 14.047667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/637mm

Safety Information

• Storage Warning: Flammable/Harmful/Irritant