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

• ChemBase ID: 8660
• Molecular Formular: C8H8FN3O3S
• Molecular Mass: 245.2308232
• Monoisotopic Mass: 245.02704035
• SMILES: c1cc(c2c(c1F)non2)S(=O)(=O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(c2c1non2)F)C
• InChI: InChI=1S/C8H8FN3O3S/c1-12(2)16(13,14)6-4-3-5(9)7-8(6)11-15-10-7/h3-4H,1-2H3
• InChIKey: YZWANFXENNWOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC Traditional name: 7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• Synonyms: DBD-F; 4-(N,N-Dimethylaminosulphonyl)-7-fluoro-2,1,3-benzoxadiazole; 4-(N,N-Dimethylaminosulfonyl)-7-fluoro-[2,1,3]-benzoxadiazole

Database IDs

• CAS Number: 98358-90-8
• MDL Number: MFCD00143356
• PubChem SID: 160971967
• PubChem CID: 126917

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51935333
• LogD (pH = 7.4): 0.51935333
• Log P: 0.51935333
• Molar Refractivity: 54.3025 cm^3
• Polarizability: 21.781263 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false