2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonamide

• ChemBase ID: 247971
• Molecular Formular: C8H6N2O5S
• Molecular Mass: 242.20864
• Monoisotopic Mass: 241.9997423
• SMILES: S(=O)(=O)(c1cc2c(=O)oc(=O)[nH]c2cc1)N
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H6N2O5S/c9-16(13,14)4-1-2-6-5(3-4)7(11)15-8(12)10-6/h1-3H,(H,10,12)(H2,9,13,14)
• InChIKey: TYYOHRXKFSYVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonamide
• IUPAC Traditional name: 2,4-dioxo-1H-3,1-benzoxazine-6-sulfonamide
• Synonyms: 2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonamide

Database IDs

• PubChem SID: 164303881
• PubChem CID: 71758352

CALCULATED PROPERTIES

• Acid pKa: 9.098553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08203612
• LogD (pH = 7.4): 0.07404554
• Log P: 0.08213895
• Molar Refractivity: 53.9842 cm^3
• Polarizability: 20.739164 Å^3
• Polar Surface Area: 115.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.237

Product Information

• Purity: 95%