1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 278681
• Molecular Formular: C9H9FO3S
• Molecular Mass: 216.2293632
• Monoisotopic Mass: 216.02564337
• SMILES: S(=O)(=O)(c1c(cc(C(=O)C)cc1)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C9H9FO3S/c1-6(11)7-3-4-9(8(10)5-7)14(2,12)13/h3-5H,1-2H3
• InChIKey: IAZKXACVKHEXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-methanesulfonylphenyl)ethanone
• Synonyms: 1-(3-fluoro-4-methanesulfonylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD20441520
• PubChem SID: 164334591
• PubChem CID: 54594953

CALCULATED PROPERTIES

• Acid pKa: 15.441005
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5139038
• LogD (pH = 7.4): 0.5139038
• Log P: 0.5139038
• Molar Refractivity: 50.6808 cm^3
• Polarizability: 19.8167 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%