2-fluoro-1-methanesulfonyl-4-nitrobenzene

• ChemBase ID: 96872
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: [N+](=O)(c1ccc(c(c1)F)S(=O)(=O)C)[O-]
• Canonical SMILES: Fc1cc(ccc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: WZDJGBZROJQCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-methanesulfonyl-4-nitrobenzene
• IUPAC Traditional name: 2-fluoro-1-methanesulfonyl-4-nitrobenzene
• Synonyms: 2-Fluoro-1-(methylsulphonyl)-4-nitrobenzene

Database IDs

• MDL Number: MFCD08692411
• PubChem SID: 162083516
• PubChem CID: 22316781

CALCULATED PROPERTIES

• Acid pKa: 19.508461
• 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: 18.116125 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: Irritant