3-(4-methanesulfonylphenyl)-3-methylpyrrolidine-2,5-dione

• ChemBase ID: 276673
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: C1(=O)NC(=O)CC1(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: O=C1NC(=O)C(C1)(C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H13NO4S/c1-12(7-10(14)13-11(12)15)8-3-5-9(6-4-8)18(2,16)17/h3-6H,7H2,1-2H3,(H,13,14,15)
• InChIKey: OQHGRSPHGLZSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)-3-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)-3-methylpyrrolidine-2,5-dione
• Synonyms: 3-(4-methanesulfonylphenyl)-3-methylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD11544312
• PubChem SID: 164332583
• PubChem CID: 43332654

CALCULATED PROPERTIES

• Acid pKa: 10.076927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07963016
• LogD (pH = 7.4): 0.0787391
• Log P: 0.079641536
• Molar Refractivity: 65.4555 cm^3
• Polarizability: 26.129852 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.736

Product Information

• Purity: 95%