[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 797121
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m1/s1
• InChIKey: AMZNHHZJURKRFX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
• Synonyms: (R)-(5-Oxopyrrolidin-2-yl)Methyl 4-Methylbenzenesulfonate

Database IDs

• CAS Number: 128899-31-0

CALCULATED PROPERTIES

• Acid pKa: 13.430007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3541675
• LogD (pH = 7.4): 1.3541671
• Log P: 1.3541675
• Molar Refractivity: 66.1631 cm^3
• Polarizability: 26.66392 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%