1,2,3,4,5-pentafluoro-6-({[(pentafluorophenyl)sulfanyl]cuprio}sulfanyl)benzene

• ChemBase ID: 99255
• Molecular Formular: C12CuF10S2
• Molecular Mass: 461.788432
• Monoisotopic Mass: 460.8577717
• SMILES: S(c1c(c(c(c(c1F)F)F)F)F)[Cu]Sc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(S[Cu]Sc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/2C6HF5S.Cu/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;/h2*12H;/q;;+2/p-2
• InChIKey: IITDLIATLZTNTC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-({[(pentafluorophenyl)sulfanyl]cuprio}sulfanyl)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-({[(pentafluorophenyl)sulfanyl]cuprio}sulfanyl)benzene
• Synonyms: Pentafluorobenzenethiol copper(II) salt (2:1); Bis(pentafluorophenylthio) copper(II) salt

Database IDs

• CAS Number: 18504-19-3
• PubChem SID: 162085539
• PubChem CID: 45933752

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5628
• LogD (pH = 7.4): 5.5628
• Log P: 5.5628
• Molar Refractivity: 64.6242 cm^3
• Polarizability: 27.945045 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Toxic/Harmful