[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 116517
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC1CN(C(=O)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO5S/c1-14-3-9-18(10-4-14)26(22,23)25-13-15-11-19(21)20(12-15)16-5-7-17(24-2)8-6-16/h3-10,15H,11-13H2,1-2H3
• InChIKey: NBKXBTRMIHRYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
• Synonyms: [1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD16653044
• PubChem SID: 162101571
• PubChem CID: 45496486

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6783166
• LogD (pH = 7.4): 2.6783166
• Log P: 2.6783166
• Molar Refractivity: 97.6396 cm^3
• Polarizability: 38.729313 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.501

Product Information

• Purity: 95+%