2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid

• ChemBase ID: 311814
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: N1C(=O)C(CC1=O)Sc1c(C(=O)O)cccc1
• Canonical SMILES: O=C1NC(=O)C(C1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C11H9NO4S/c13-9-5-8(10(14)12-9)17-7-4-2-1-3-6(7)11(15)16/h1-4,8H,5H2,(H,15,16)(H,12,13,14)
• InChIKey: DGTHQWTWIDOTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(2,5-dioxopyrrolidin-3-yl)thio]benzoic acid

Database IDs

• CAS Number: 459421-21-7
• MDL Number: MFCD02730478

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3439251
• LogD (pH = 7.4): -2.650859
• Log P: 0.757659
• Molar Refractivity: 61.579 cm^3
• Polarizability: 23.717257 Å^3
• Polar Surface Area: 83.47 Å^2