2-chloro-5-(6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 56181
• Molecular Formular: C10H6Cl2N2O3S
• Molecular Mass: 305.13724
• Monoisotopic Mass: 303.94761842
• SMILES: c1c(c(ccc1c1ccc(=O)[nH]n1)Cl)S(=O)(=O)Cl
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C10H6Cl2N2O3S/c11-7-2-1-6(5-9(7)18(12,16)17)8-3-4-10(15)14-13-8/h1-5H,(H,14,15)
• InChIKey: IDOWETBVRCBCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(6-oxo-1,6-dihydropyridazin-3-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-(6-oxo-1H-pyridazin-3-yl)benzenesulfonyl chloride
• Synonyms: 2-Chloro-5-(6-oxo-1,6-dihydropyridazin-3-yl)-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD12197716
• PubChem SID: 162060944
• PubChem CID: 44615883

CALCULATED PROPERTIES

• Acid pKa: 10.34501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9102243
• LogD (pH = 7.4): 1.9097939
• Log P: 1.9102303
• Molar Refractivity: 69.7024 cm^3
• Polarizability: 26.768904 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false