1-(4-chlorophenyl)-2-methanesulfonylethan-1-one

• ChemBase ID: 10150
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: Clc1ccc(cc1)C(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CS(=O)(=O)C
• InChI: InChI=1S/C9H9ClO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: LXWVEFAAYCFRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(4-Chlorophenyl)-2-methylsulfonylethanone; 1-(4-Chlorophenyl)-2-(methylsulphonyl)ethan-1-one; 4'-Chloro-2-(methylsulphonyl)acetophenone

Database IDs

• CAS Number: 24437-48-7
• MDL Number: MFCD00202209
• PubChem SID: 160973457
• PubChem CID: 2735795

CALCULATED PROPERTIES

• Acid pKa: 3.965927
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.53489584
• LogD (pH = 7.4): -1.7692642
• Log P: 0.99186295
• Molar Refractivity: 54.9905 cm^3
• Polarizability: 22.02246 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false