ammonium 7-fluoro-2,1,3-benzoxadiazole-4-sulfonate

• ChemBase ID: 99993
• Molecular Formular: C6H6FN3O4S
• Molecular Mass: 235.1929432
• Monoisotopic Mass: 235.00630491
• SMILES: o1nc2c(n1)c(ccc2S(=O)(=O)[O-])F.[NH4+]
• Canonical SMILES: Fc1ccc(c2c1non2)S(=O)(=O)[O-].[NH4+]
• InChI: InChI=1S/C6H3FN2O4S.H3N/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6;/h1-2H,(H,10,11,12);1H3
• InChIKey: JXLHNMVSKXFWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 7-fluoro-2,1,3-benzoxadiazole-4-sulfonate
• IUPAC Traditional name: ammonium 7-fluoro-2,1,3-benzoxadiazole-4-sulfonate
• Synonyms: Ammonium 7-Fluorobenz-2-oxa-1,3-diazole-4-sulfonate; 7-Fluorobenzofurazan-4-sulfonic Acid Ammonium Salt; SBD-F; Ammonium 7-Fluoro-2,1,3-benzoxadiazole-4-sulfonate; 7-Fluorobenzofurazan-4-sulfonic acid ammonium salt; Ammonium 7-fluoro-2,1,3-benzoxadiazole-4-sulphonate; 7-氟苯呋咱-4-磺酰胺

Database IDs

• CAS Number: 84806-27-9
• MDL Number: MFCD02682109
• PubChem SID: 162086239
• PubChem CID: 2737780

CALCULATED PROPERTIES

• Acid pKa: -2.8862028
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7295213
• LogD (pH = 7.4): -1.7295216
• Log P: -1.6240042
• Molar Refractivity: 41.852 cm^3
• Polarizability: 17.436258 Å^3
• Polar Surface Area: 96.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Yellow Solid
• Melting Point: >260°C dec.

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

Apollo Scientific Ltd - PC8115

A water soluble bifunctional fluorogenic reagent for the sensitive & specific detection of thiols.

Toronto Research Chemicals - A634000

A water soluble bifunctional fluorogenic reagent for the sensitive and specific detection of thiols in biological specimens or proteins.SBD-F has high reactivity to thiol compounds to attain low detection limits; no flourescence in itself; biological buff

REFERENCES

• Imai, K., et al.: Anal. Biochem., 128, 471 (1983)
• Sueyoshi, T., et al.: J. Biochem., 97, 1811 (1983)
• Lagana, A., et al.: Anal. Biochem., 215, 266 (1983)
• Singh, B.K., et al.: J. Liq. Chromatogr., 17, 4469 (1983)
• Bishop, A.P., et al.: Free Radical Biol.