1-fluoro-2-methanesulfonyl-3-nitrobenzene

• ChemBase ID: 98743
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: Fc1cccc(c1S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1S(=O)(=O)C)F
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
• InChIKey: VORWLORGUKZGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methanesulfonyl-3-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-methanesulfonyl-3-nitrobenzene
• Synonyms: 6-Fluoro-2-nitrophenyl methyl sulphone; 3-Fluoro-2-(methylsulphonyl)nitrobenzene

Database IDs

• MDL Number: MFCD12922837
• PubChem SID: 162085115
• PubChem CID: 45933707

CALCULATED PROPERTIES

• Acid pKa: 19.35393
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8962405
• LogD (pH = 7.4): 0.8962405
• Log P: 0.8962405
• Molar Refractivity: 47.6027 cm^3
• Polarizability: 18.120052 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant