1-{2-[(4-chlorophenyl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230621
• Molecular Formular: C16H10ClNO2S
• Molecular Mass: 315.7741
• Monoisotopic Mass: 315.01207725
• SMILES: N1(C(=O)C=CC1=O)c1c(Sc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)Sc1ccccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C16H10ClNO2S/c17-11-5-7-12(8-6-11)21-14-4-2-1-3-13(14)18-15(19)9-10-16(18)20/h1-10H
• InChIKey: ZPVQRBCEYPFUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)sulfanyl]phenyl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-{2-[(4-chlorophenyl)sulfanyl]phenyl}pyrrole-2,5-dione
• Synonyms: 1-[2-(4-Chloro-phenylsulfanyl)-phenyl]-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD03965938
• PubChem SID: 164286531
• PubChem CID: 2389940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.038525
• LogD (pH = 7.4): 4.0385256
• Log P: 4.0385256
• Molar Refractivity: 85.5146 cm^3
• Polarizability: 32.486073 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 4.256

Product Information

• Purity: 95%