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

• ChemBase ID: 275058
• Molecular Formular: C9H9FO3S
• Molecular Mass: 216.2293632
• Monoisotopic Mass: 216.02564337
• SMILES: S(=O)(=O)(CC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(c1ccccc1F)CS(=O)(=O)C
• InChI: InChI=1S/C9H9FO3S/c1-14(12,13)6-9(11)7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
• InChIKey: OZAXUXKXKMZWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(2-fluorophenyl)-2-methanesulfonylethanone
• Synonyms: 1-(2-fluorophenyl)-2-methanesulfonylethan-1-one

Database IDs

• MDL Number: MFCD16860246
• PubChem SID: 164330968
• PubChem CID: 54593502

CALCULATED PROPERTIES

• Acid pKa: 9.561593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5304826
• LogD (pH = 7.4): 0.527541
• Log P: 0.5305202
• Molar Refractivity: 50.4021 cm^3
• Polarizability: 19.851164 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.021

Product Information

• Purity: 95%