4-fluoro-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 66758
• Molecular Formular: C6H5FN2O4S
• Molecular Mass: 220.1783032
• Monoisotopic Mass: 219.99540587
• SMILES: c1(cc(c(cc1)F)[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H5FN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
• InChIKey: FAYVDRRKPVJSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-nitrobenzenesulfonamide
• Synonyms: 4-Fluoro-3-nitro-benzenesulfonamide; 4-Fluoro-3-nitrobenzenesulfonamide; 4-Fluoro-3-nitrobenzenesulfonamide; 4-氟-3-硝基苯磺酰胺

Database IDs

• CAS Number: 406233-31-6
• MDL Number: MFCD08703185
• PubChem SID: 162032494
• PubChem CID: 16782487

CALCULATED PROPERTIES

• Acid pKa: 9.330792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6619059
• LogD (pH = 7.4): 0.6574796
• Log P: 0.6619627
• Molar Refractivity: 45.757 cm^3
• Polarizability: 17.495472 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; DMSO; Methanol
• Apperance: Pale Yellow Solid

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - F594450

Reagent used to synthesize substituted arylsulfonamide derivatives

REFERENCES

• Bruncko, M., et al.: J. Med. Chem., 50, 641 (2007)