1-(3,4-dichlorophenyl)-2-methanesulfonylethan-1-one

• ChemBase ID: 42057
• Molecular Formular: C9H8Cl2O3S
• Molecular Mass: 267.12902
• Monoisotopic Mass: 265.95712048
• SMILES: S(=O)(=O)(CC(=O)c1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)CS(=O)(=O)C
• InChI: InChI=1S/C9H8Cl2O3S/c1-15(13,14)5-9(12)6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3
• InChIKey: PECLKUAETWECDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(3,4-Dichlorophenyl)-2-(methylsulfonyl)-1-ethanone

Database IDs

• MDL Number: MFCD00202208
• PubChem SID: 162046820
• PubChem CID: 1483521

CALCULATED PROPERTIES

• Acid pKa: 9.981124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5958933
• LogD (pH = 7.4): 1.5947713
• Log P: 1.5959076
• Molar Refractivity: 59.7953 cm^3
• Polarizability: 23.999062 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 126 °C; 125-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%