2-(4-methylbenzenesulfonyl)-1-phenylethan-1-one

• ChemBase ID: 89074
• Molecular Formular: C15H14O3S
• Molecular Mass: 274.33486
• Monoisotopic Mass: 274.06636531
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H14O3S/c1-12-7-9-14(10-8-12)19(17,18)11-15(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: RFQXSRPFYWMUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-1-phenylethanone
• Synonyms: 2-(4-Toluenesulphonyl)acetophenone

Database IDs

• CAS Number: 31378-03-7
• MDL Number: MFCD00026002
• PubChem SID: 162075960
• PubChem CID: 97654

CALCULATED PROPERTIES

• Acid pKa: 4.002315
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5227576
• LogD (pH = 7.4): 0.2626078
• Log P: 3.0157657
• Molar Refractivity: 74.7555 cm^3
• Polarizability: 29.554415 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: Irritant