1,2,4,5-tetrafluoro-3,6-bis(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97767
• Molecular Formular: C6F14S2
• Molecular Mass: 402.1718448
• Monoisotopic Mass: 401.92178708
• SMILES: S(c1c(c(c(c(c1F)F)S(F)(F)(F)(F)F)F)F)(F)(F)(F)(F)F
• Canonical SMILES: Fc1c(F)c(c(c(c1S(F)(F)(F)(F)F)F)F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6F14S2/c7-1-2(8)6(22(16,17,18,19)20)4(10)3(9)5(1)21(11,12,13,14)15
• InChIKey: ZGJYJNYANHLEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-bis(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-bis(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1,4-Bis(pentafluorothio)-2,3,5,6-tetrafluorobenzene; 1,4-Bis(pentafluorothio)perfluorobenzene

Database IDs

• CAS Number: 1219501-60-6
• MDL Number: MFCD18071069
• PubChem SID: 162084321
• PubChem CID: 53395388

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3698
• LogD (pH = 7.4): 6.3698
• Log P: 6.3698
• Molar Refractivity: 52.2808 cm^3
• Polarizability: 18.793459 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• Storage Warning: Flammable/Harmful/Irritant