2-{[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]sulfanyl}benzoic acid

• ChemBase ID: 311816
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: N1(C(=O)CC(C1=O)Sc1c(C(=O)O)cccc1)C(C)C
• Canonical SMILES: CC(N1C(=O)CC(C1=O)Sc1ccccc1C(=O)O)C
• InChI: InChI=1S/C14H15NO4S/c1-8(2)15-12(16)7-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,8,11H,7H2,1-2H3,(H,18,19)
• InChIKey: MRIQQRXUKPABAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,5-dioxo-1-(propan-2-yl)pyrrolidin-3-yl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-[(1-isopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(1-isopropyl-2,5-dioxopyrrolidin-3-yl)thio]benzoic acid

Database IDs

• CAS Number: 459421-23-9
• MDL Number: MFCD02970589

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3468595
• LogD (pH = 7.4): -1.6518545
• Log P: 1.7547181
• Molar Refractivity: 75.6431 cm^3
• Polarizability: 29.200678 Å^3
• Polar Surface Area: 74.68 Å^2