ethyl 4,6-dichloro-2-methanesulfinylquinoline-3-carboxylate

• ChemBase ID: 82913
• Molecular Formular: C13H11Cl2NO3S
• Molecular Mass: 332.20234
• Monoisotopic Mass: 330.98366958
• SMILES: n1c(c(c(c2cc(ccc12)Cl)Cl)C(=O)OCC)S(=O)C
• Canonical SMILES: CCOC(=O)c1c(nc2c(c1Cl)cc(cc2)Cl)S(=O)C
• InChI: InChI=1S/C13H11Cl2NO3S/c1-3-19-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)20(2)18/h4-6H,3H2,1-2H3
• InChIKey: AWXPHYBYBRYCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-2-methanesulfinylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-2-methanesulfinylquinoline-3-carboxylate
• Synonyms: ethyl 4,6-dichloro-2-(methylsulphinyl)quinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00274911
• PubChem SID: 162070032
• PubChem CID: 2779292

CALCULATED PROPERTIES

• Acid pKa: 18.908373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0271468
• LogD (pH = 7.4): 3.0271468
• Log P: 3.0271468
• Molar Refractivity: 81.0379 cm^3
• Polarizability: 32.46504 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true