1,3-dimethyl 2-(3,5-difluorobenzoyl)-2-[2-(4-methanesulfonylphenyl)-2-oxoethyl]propanedioate

• ChemBase ID: 43038
• Molecular Formular: C21H18F2O8S
• Molecular Mass: 468.4246264
• Monoisotopic Mass: 468.06904498
• SMILES: C(C(=O)c1cc(cc(c1)F)F)(CC(=O)c1ccc(S(=O)(=O)C)cc1)(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)c1cc(F)cc(c1)F)(C(=O)OC)CC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H18F2O8S/c1-30-19(26)21(20(27)31-2,18(25)13-8-14(22)10-15(23)9-13)11-17(24)12-4-6-16(7-5-12)32(3,28)29/h4-10H,11H2,1-3H3
• InChIKey: OMPDQBFLCPAELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(3,5-difluorobenzoyl)-2-[2-(4-methanesulfonylphenyl)-2-oxoethyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(3,5-difluorobenzoyl)-2-[2-(4-methanesulfonylphenyl)-2-oxoethyl]propanedioate
• Synonyms: dimethyl 2-(3,5-difluorobenzoyl)-2-{2-[4-(methylsulfonyl)phenyl]-2-oxoethyl}malonate; Dimethyl 2-(3,5-difluorobenzoyl)-2-{2-[4-(methyl-sulfonyl)phenyl]-2-oxoethyl}malonate

Database IDs

• MDL Number: MFCD11100200
• PubChem SID: 162047801
• PubChem CID: 27282713

CALCULATED PROPERTIES

• Acid pKa: 7.4196973
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0046911
• LogD (pH = 7.4): 1.71886
• Log P: 2.0098815
• Molar Refractivity: 107.6557 cm^3
• Polarizability: 41.918655 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C; 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%