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

• ChemBase ID: 42566
• Molecular Formular: C9H9FO3S
• Molecular Mass: 216.2293632
• Monoisotopic Mass: 216.02564337
• SMILES: S(=O)(=O)(CC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(c1ccc(cc1)F)CS(=O)(=O)C
• InChI: InChI=1S/C9H9FO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: WRNGTQAJHRDDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(4-Fluorophenyl)-2-(methylsulfonyl)-1-ethanone; 1-(4-Fluorophenyl)-2-(methylsulphonyl)ethan-1-one; 4'-Fluoro-2-(methylsulphonyl)acetophenone

Database IDs

• MDL Number: MFCD00202594
• PubChem SID: 162047329
• PubChem CID: 1488246

CALCULATED PROPERTIES

• Acid pKa: 10.118239
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53050977
• LogD (pH = 7.4): 0.5296912
• Log P: 0.5305202
• Molar Refractivity: 50.4021 cm^3
• Polarizability: 19.84913 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

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

Product Information

• Purity: >95%