1-fluoro-2-methanesulfonyl-4-nitrobenzene

• ChemBase ID: 94949
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: S(=O)(=O)(c1c(ccc(c1)[N+](=O)[O-])F)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
• InChIKey: KEHWURDASSIIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08458079
• PubChem SID: 162081601
• PubChem CID: 26985425

CALCULATED PROPERTIES

• Acid pKa: 19.512987
• 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: 18.115189 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C
• Hydrophobicity(logP): 0.701

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%