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

• ChemBase ID: 97765
• Molecular Formular: C6H3BrF10S2
• Molecular Mass: 409.106052
• Monoisotopic Mass: 407.8699863
• SMILES: S(c1cc(cc(c1)Br)S(F)(F)(F)(F)F)(F)(F)(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)S(F)(F)(F)(F)F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H3BrF10S2/c7-4-1-5(18(8,9,10,11)12)3-6(2-4)19(13,14,15,16)17/h1-3H
• InChIKey: DGYQEZASMTZUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-bis(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-bromo-3,5-bis(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 1,3-Bis(pentafluorothio)-5-bromobenzene; 3,5-Bis(pentafluorothio)bromobenzene

Database IDs

• CAS Number: 432028-10-9
• MDL Number: MFCD18071067
• PubChem SID: 162084319
• PubChem CID: 10158396

CALCULATED PROPERTIES

• Acid pKa: 18.665606
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6036
• LogD (pH = 7.4): 6.6036
• Log P: 6.6036
• Molar Refractivity: 59.038 cm^3
• Polarizability: 21.741314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive