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

• ChemBase ID: 118348
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: S(=O)(=O)(N1c2c(C(=O)CC1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(=O)c2c1cccc2
• InChI: InChI=1S/C16H15NO3S/c1-12-6-8-13(9-7-12)21(19,20)17-11-10-16(18)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
• InChIKey: GQAKYOFBASLWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-2,3-dihydroquinolin-4-one
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-2,3-dihydroquinolin-4(1H)-one

Database IDs

• CAS Number: 14278-37-6
• MDL Number: MFCD00419508
• PubChem SID: 162089765
• PubChem CID: 281472

CALCULATED PROPERTIES

• Acid pKa: 15.157666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6939979
• LogD (pH = 7.4): 2.6939979
• Log P: 2.6939979
• Molar Refractivity: 81.3712 cm^3
• Polarizability: 31.801529 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.065

Product Information

• Purity: 95+%; 98%