1-fluoro-3-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 244381
• Molecular Formular: C7H6FNO4S
• Molecular Mass: 219.1902432
• Monoisotopic Mass: 219.0001569
• SMILES: c1(c(S(=O)(=O)C)cccc1F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1S(=O)(=O)C
• InChI: InChI=1S/C7H6FNO4S/c1-14(12,13)6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3
• InChIKey: TYIZMRLEAFVDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-methanesulfonyl-2-nitrobenzene
• Synonyms: 1-fluoro-3-methanesulfonyl-2-nitrobenzene

Database IDs

• MDL Number: MFCD22741205
• PubChem SID: 164300291
• PubChem CID: 67264464

CALCULATED PROPERTIES

• Acid pKa: 19.478765
• 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: 18.119707 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%