7-fluoro-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase ID: 99992
• Molecular Formular: C6H4FN3O3S
• Molecular Mass: 217.1776632
• Monoisotopic Mass: 216.99574022
• SMILES: o1nc2c(n1)c(ccc2S(=O)(=O)N)F
• Canonical SMILES: Fc1ccc(c2c1non2)S(=O)(=O)N
• InChI: InChI=1S/C6H4FN3O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H,(H2,8,11,12)
• InChIKey: XROXHZMRDABMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: 7-Fluoro-2,1,3-benzoxadiazole-4-sulphonamide; 4-(Aminosulphonyl)-7-fluoro-2,1,3-benzoxadiazole; 4-(Aminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole; 4-Fluoro-7-sulfamoylbenzofurazan; 7-Fluorobenzofurazan-4-sulfonamide; 4-(Aminosulfonyl)-7-fluorobenzofurazane; 7-Fluoro-2,1,3-benzoxadiazole-4-sulfonamide; ABD-F; 4-Fluoro-7-sulfamoylbenzofurazan; 4-Fluoro-7-sulfamoylbenzofurazan;4-(Aminosulfonyl)-7-fluorobenzofurazane; 7-Fluorobenzofurazan-4-sulfonamide; 7-FLUORO-2,1,3-BENZOXA-DIAZOLE-4-SULFONAMIDE; 7-氟苯呋咱-4-硫氨

Database IDs

• CAS Number: 91366-65-3
• MDL Number: MFCD00036687
• Beilstein Number: 5035147
• PubChem SID: 162086238; 24894854
• PubChem CID: 122067

CALCULATED PROPERTIES

• Acid pKa: 8.418635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07153747
• LogD (pH = 7.4): 0.036988888
• Log P: 0.07200121
• Molar Refractivity: 44.5091 cm^3
• Polarizability: 18.164114 Å^3
• Polar Surface Area: 99.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; DMSO; DMSO: soluble; Methanol; Water
• Apperance: Pale Yellow Solid
• Melting Point: 143-147°C; 144-146°C; 144-146°C
• Fluorescence: λex 375 nm; λem 521 nm (after derivatization with 2-mercaptoethanol)

Safety Information

• Storage Condition: 0°C; -20°C Freezer
• Storage Warning: Irritant/Store under -20°C/Store under inert gas
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C6H4FN3O3S

DETAILS

MP Biomedicals - 02158090

Reagent for fluorimetric assay of thiols.

Apollo Scientific Ltd - PC8114

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

Sigma Aldrich - F3639

Application
Reagent for fluorimetric assay of thiols.

Sigma Aldrich - 17385

Other Notes
Fluorogenic reagent for the labeling of thiols for HPLC; it reacts 30 times faster than SBD-F1,2

Toronto Research Chemicals - A629400

A water soluble pH dependent bifunctional fluorogenic reagent for the sensitive and specific detection of protein thiols. ABD-F is highly reactive and specific for protein thiols, and its selectivity is superior to that of other sulfhydryl-reactive fluor

REFERENCES

• Toyooka, T. and Imai, K., Anal. Chem., 56: 2461 (1984).
• Hiratsuka., T.,: J. Biol. Chem., 268, 24742 (1993)
• Treuheit, M.J., et al.: Anal. Biochem., 212, 138 (1993)
• Takeda., S., et al.: Trans. Mater. Res. Soc. Jpn., 15A, 509 (1993)
• Tukushima, T., et al.: Biomed. Chromatogr., 9, 10 (1993)
• Takeda., S., et al.: