7-fluoro-2,1,3-benzoxadiazole-4-sulfonyl chloride

• ChemBase ID: 164661
• Molecular Formular: C6H2ClFN2O3S
• Molecular Mass: 236.6080832
• Monoisotopic Mass: 235.94586883
• SMILES: c1cc(c2c(c1F)non2)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(c2c1non2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2ClFN2O3S/c7-14(11,12)4-2-1-3(8)5-6(4)10-13-9-5/h1-2H
• InChIKey: ULAADSMIEGGGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 7-Fluoro-4-benzofurazansulfonyl Chloride; CBD-F; 4-(Chlorosulfonyl)-7-fluoro-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 91366-64-2
• PubChem SID: 162258796
• PubChem CID: 4206950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4122735
• LogD (pH = 7.4): 1.4122735
• Log P: 1.4122735
• Molar Refractivity: 46.5454 cm^3
• Polarizability: 18.987747 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Light Orange Solid
• Melting Point: 66-68°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

REFERENCES

• 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.: