2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline

• ChemBase ID: 98327
• Molecular Formular: C6H4BrF5N2O2S
• Molecular Mass: 343.069176
• Monoisotopic Mass: 341.90970148
• SMILES: S(c1cc(c(c(c1)[N+](=O)[O-])N)Br)(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4BrF5N2O2S/c7-4-1-3(17(8,9,10,11)12)2-5(6(4)13)14(15)16/h1-2H,13H2
• InChIKey: JDXVOSDDSUMRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline
• IUPAC Traditional name: 2-bromo-6-nitro-4-(pentafluoro-$l^{6}-sulfanyl)aniline
• Synonyms: 4-Amino-3-bromo-5-nitropentafluorosulphanylbenzene; 4-Amino-3-bromo-5-nitrophenylsulphur pentafluoride

Database IDs

• PubChem SID: 162105103
• PubChem CID: 45933662

CALCULATED PROPERTIES

• Acid pKa: 11.262272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5413995
• LogD (pH = 7.4): 4.5413423
• Log P: 4.5414
• Molar Refractivity: 58.3845 cm^3
• Polarizability: 20.63968 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant