4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 254298
• Molecular Formular: C10H5Cl3N2O3S
• Molecular Mass: 339.5823
• Monoisotopic Mass: 337.90864607
• SMILES: c1(=O)c(c(cnn1c1ccc(S(=O)(=O)Cl)cc1)Cl)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H5Cl3N2O3S/c11-8-5-14-15(10(16)9(8)12)6-1-3-7(4-2-6)19(13,17)18/h1-5H
• InChIKey: WWYKGUIMLSJYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(4,5-dichloro-6-oxopyridazin-1(6H)-yl)benzenesulfonyl chloride

Database IDs

• CAS Number: 4003-65-0
• MDL Number: MFCD09802132
• PubChem SID: 164310208
• PubChem CID: 14327414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5965362
• LogD (pH = 7.4): 2.5965362
• Log P: 2.5965362
• Molar Refractivity: 74.412 cm^3
• Polarizability: 28.65142 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.08

Product Information

• Purity: 95%