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

• ChemBase ID: 98242
• Molecular Formular: C6H4F5NO3S
• Molecular Mass: 265.157876
• Monoisotopic Mass: 264.98320509
• SMILES: S(c1cc(c(cc1)O)[N+](=O)[O-])(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4F5NO3S/c7-16(8,9,10,11)4-1-2-6(13)5(3-4)12(14)15/h1-3,13H
• InChIKey: YEHHRNDFXUQGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105081
• PubChem CID: 45933652

CALCULATED PROPERTIES

• Molar Refractivity: 48.0422 cm^3
• Polarizability: 16.94944 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.913653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9163086
• LogD (pH = 7.4): 1.3659981
• Log P: 3.5984

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant