1-chloro-2-nitro-4-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 97591
• Molecular Formular: C6H3ClF5NO2S
• Molecular Mass: 283.603536
• Monoisotopic Mass: 282.94931812
• SMILES: S(c1cc(c(cc1)Cl)[N+](=O)[O-])(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H3ClF5NO2S/c7-5-2-1-4(3-6(5)13(14)15)16(8,9,10,11)12/h1-3H
• InChIKey: UUUZMRVEWXYEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105022
• PubChem CID: 45933649

CALCULATED PROPERTIES

• Acid pKa: 19.403902
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4008
• LogD (pH = 7.4): 4.4008
• Log P: 4.4008
• Molar Refractivity: 50.8661 cm^3
• Polarizability: 18.263374 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant