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

• ChemBase ID: 250296
• Molecular Formular: C11H7F2NO2S
• Molecular Mass: 255.2405864
• Monoisotopic Mass: 255.01655591
• SMILES: N1(C(=O)C=CC1=O)c1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)N1C(=O)C=CC1=O)F
• InChI: InChI=1S/C11H7F2NO2S/c12-11(13)17-8-3-1-7(2-4-8)14-9(15)5-6-10(14)16/h1-6,11H
• InChIKey: ZIEKEFYFBUWELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02074193
• PubChem SID: 164306206
• PubChem CID: 880043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9335017
• LogD (pH = 7.4): 2.9335027
• Log P: 2.9335027
• Molar Refractivity: 60.9624 cm^3
• Polarizability: 22.442505 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%