(3,4-difluorophenyl)(3-methanesulfonylphenyl)methanone

• ChemBase ID: 284443
• Molecular Formular: C14H10F2O3S
• Molecular Mass: 296.2892064
• Monoisotopic Mass: 296.03187162
• SMILES: S(=O)(=O)(c1cc(C(=O)c2cc(c(cc2)F)F)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2O3S/c1-20(18,19)11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10/h2-8H,1H3
• InChIKey: NLVDNIGLQBNRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanone
• IUPAC Traditional name: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanone
• Synonyms: (3,4-difluorophenyl)(3-methanesulfonylphenyl)methanone

Database IDs

• MDL Number: MFCD13661164
• PubChem SID: 180669974
• PubChem CID: 43338254

CALCULATED PROPERTIES

• Acid pKa: 19.683199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5583112
• LogD (pH = 7.4): 2.5583112
• Log P: 2.5583112
• Molar Refractivity: 71.0699 cm^3
• Polarizability: 27.383505 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%