1-(3-fluorophenyl)-2-methanesulfonylethan-1-one

• ChemBase ID: 10152
• Molecular Formular: C9H9FO3S
• Molecular Mass: 216.2293632
• Monoisotopic Mass: 216.02564337
• SMILES: c1cc(cc(c1)C(=O)CS(=O)(=O)C)F
• Canonical SMILES: Fc1cccc(c1)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C9H9FO3S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
• InChIKey: VSVWRPDWOFICOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(3-fluorophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(3-Fluorophenyl)-2-methylsulfonylethanone; 1-(3-Fluorophenyl)-2-(methylsulphonyl)ethan-1-one; 3'-Fluoro-2-(methylsulphonyl)acetophenone

Database IDs

• CAS Number: 82652-12-8
• MDL Number: MFCD01941312
• PubChem SID: 160973459
• PubChem CID: 2774722

CALCULATED PROPERTIES

• Acid pKa: 3.9556158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0057948
• LogD (pH = 7.4): -2.2327716
• Log P: 0.5305202
• Molar Refractivity: 50.4021 cm^3
• Polarizability: 19.84979 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false