2,3-dioxo-1H,2H,3H,4H-benzo[f]quinoxaline-7-sulfonamide

• ChemBase ID: 167878
• Molecular Formular: C12H9N3O4S
• Molecular Mass: 291.28256
• Monoisotopic Mass: 291.03137678
• SMILES: c1cc(c2c(c1)c1c(cc2)[nH]c(=O)c(=O)[nH]1)S(=O)(=O)N
• Canonical SMILES: O=c1[nH]c2ccc3c(c2[nH]c1=O)cccc3S(=O)(=O)N
• InChI: InChI=1S/C12H9N3O4S/c13-20(18,19)9-3-1-2-7-6(9)4-5-8-10(7)15-12(17)11(16)14-8/h1-5H,(H,14,16)(H,15,17)(H2,13,18,19)
• InChIKey: WMMJNDRCLVWVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1H,2H,3H,4H-benzo[f]quinoxaline-7-sulfonamide
• IUPAC Traditional name: 2,3-dioxo-1H,4H-benzo[f]quinoxaline-7-sulfonamide
• Synonyms: 1,2,3,4-Tetrahydro-2,3-dioxo-benzo[f]quinoxaline-7-sulfonamide; 2,3-Dihydroxy-7-sulphamoyl-benzo[f]quinoxaline

Database IDs

• CAS Number: 118876-57-6
• PubChem SID: 162262011
• PubChem CID: 195280

CALCULATED PROPERTIES

• Acid pKa: 9.692349
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22708839
• LogD (pH = 7.4): 0.22508785
• Log P: 0.22711393
• Molar Refractivity: 73.5433 cm^3
• Polarizability: 28.505936 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Dark Tan Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator