2-fluoro-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 239395
• Molecular Formular: C6H5FN2O4S
• Molecular Mass: 220.1783032
• Monoisotopic Mass: 219.99540587
• SMILES: S(=O)(=O)(c1c(cc([N+](=O)[O-])cc1)F)N
• Canonical SMILES: Fc1cc(ccc1S(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5FN2O4S/c7-5-3-4(9(10)11)1-2-6(5)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: ZQRIWZZRAVYMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-fluoro-4-nitrobenzenesulfonamide
• Synonyms: 2-fluoro-4-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16040222
• PubChem SID: 164295305
• PubChem CID: 47309746

CALCULATED PROPERTIES

• Acid pKa: 8.221971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66123366
• LogD (pH = 7.4): 0.6084105
• Log P: 0.6619627
• Molar Refractivity: 45.757 cm^3
• Polarizability: 17.49673 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%