6-(benzenesulfonyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 272275
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: S(=O)(=O)(c1n[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=c1ccc(n[nH]1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H8N2O3S/c13-9-6-7-10(12-11-9)16(14,15)8-4-2-1-3-5-8/h1-7H,(H,11,13)
• InChIKey: ZICCKDUVBPQRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzenesulfonyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(benzenesulfonyl)-2H-pyridazin-3-one
• Synonyms: 6-(benzenesulfonyl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD14729721
• PubChem SID: 164328185
• PubChem CID: 11701437

CALCULATED PROPERTIES

• Acid pKa: 8.508786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86366665
• LogD (pH = 7.4): 0.8353267
• Log P: 0.8640435
• Molar Refractivity: 58.7244 cm^3
• Polarizability: 22.84993 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -0.742

Product Information

• Purity: 95%