7-methoxy-1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 816163
• Molecular Formular: C17H17NO4S
• Molecular Mass: 331.38618
• Monoisotopic Mass: 331.08782903
• SMILES: c1(cc2c(cc1)C(=O)CCN2S(=O)(=O)c1ccc(cc1)C)OC
• Canonical SMILES: COc1ccc2c(c1)N(CCC2=O)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO4S/c1-12-3-6-14(7-4-12)23(20,21)18-10-9-17(19)15-8-5-13(22-2)11-16(15)18/h3-8,11H,9-10H2,1-2H3
• InChIKey: MKROHIJXKKIMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-methoxy-1-(4-methylbenzenesulfonyl)-2,3-dihydroquinolin-4-one
• Synonyms: 7-METHOXY-1-[(4-METHYLPHENYL)SULFONYL]-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 901-90-6

CALCULATED PROPERTIES

• Acid pKa: 15.340386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5363266
• LogD (pH = 7.4): 2.5363266
• Log P: 2.5363266
• Molar Refractivity: 87.8344 cm^3
• Polarizability: 34.332058 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%