4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonic acid

• ChemBase ID: 251279
• Molecular Formular: C10H6Cl2N2O4S
• Molecular Mass: 321.13664
• Monoisotopic Mass: 319.94253304
• SMILES: c1(=O)c(c(cnn1c1ccc(S(=O)(=O)O)cc1)Cl)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C10H6Cl2N2O4S/c11-8-5-13-14(10(15)9(8)12)6-1-3-7(4-2-6)19(16,17)18/h1-5H,(H,16,17,18)
• InChIKey: SOOASGFHGHFOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonic acid
• Synonyms: 4-(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)benzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD07345589
• PubChem SID: 164307189
• PubChem CID: 8005124

CALCULATED PROPERTIES

• Acid pKa: -2.8095782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54525846
• LogD (pH = 7.4): -0.545259
• Log P: 1.8311398
• Molar Refractivity: 70.8403 cm^3
• Polarizability: 27.20325 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.735

Product Information

• Purity: 95%