1-bromo-2-chloro-3-nitro-5-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 98286
• Molecular Formular: C6H2BrClF5NO2S
• Molecular Mass: 362.499596
• Monoisotopic Mass: 360.85983009
• SMILES: S(c1cc(c(c(c1)[N+](=O)[O-])Cl)Br)(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Cl)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H2BrClF5NO2S/c7-4-1-3(17(9,10,11,12)13)2-5(6(4)8)14(15)16/h1-2H
• InChIKey: YKUBLZTYKRBMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-3-nitro-5-(pentafluoro-$l^{6}-sulfanyl)benzene
• IUPAC Traditional name: 1-bromo-2-chloro-3-nitro-5-(pentafluoro-$l^{6}-sulfanyl)benzene
• Synonyms: 5-Bromo-4-chloro-4-nitropentafluorosulphanylbenzene; 3-Bromo-4-chloro-5-nitrophenylsulphur pentafluoride

Database IDs

• PubChem SID: 162105150
• PubChem CID: 45933660

CALCULATED PROPERTIES

• Acid pKa: 18.328066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1926
• LogD (pH = 7.4): 5.1926
• Log P: 5.1926
• Molar Refractivity: 58.4889 cm^3
• Polarizability: 21.541462 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant