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

• ChemBase ID: 253417
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(OCC1NC(=O)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CCC(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)
• InChIKey: AMZNHHZJURKRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-oxopyrrolidin-2-yl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfonate
• Synonyms: (5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD04221014
• PubChem SID: 164309327
• PubChem CID: 281460

CALCULATED PROPERTIES

• Acid pKa: 13.430007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3541673
• 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

Physical Property

• Melting Point: 124 - 128°C
• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%