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

• ChemBase ID: 98276
• Molecular Formular: C6H3BrF5NO3S
• Molecular Mass: 344.053936
• Monoisotopic Mass: 342.89371706
• SMILES: S(c1cc(c(c(c1)[N+](=O)[O-])O)Br)(F)(F)(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H3BrF5NO3S/c7-4-1-3(17(8,9,10,11)12)2-5(6(4)14)13(15)16/h1-2,14H
• InChIKey: DBQXYFIOJPTQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105149
• PubChem CID: 45933654

CALCULATED PROPERTIES

• Acid pKa: 3.6911738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6421895
• LogD (pH = 7.4): 1.8384057
• Log P: 4.3902
• Molar Refractivity: 55.665 cm^3
• Polarizability: 20.228222 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant