2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid

• ChemBase ID: 311815
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: N1(C(=O)C(CC1=O)Sc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN1C(=O)CC(C1=O)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-2-14-11(15)7-10(12(14)16)19-9-6-4-3-5-8(9)13(17)18/h3-6,10H,2,7H2,1H3,(H,17,18)
• InChIKey: RDPIPPDYPKSJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)thio]benzoic acid

Database IDs

• CAS Number: 350030-47-6
• MDL Number: MFCD02730479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7634342
• LogD (pH = 7.4): -2.0684295
• Log P: 1.338143
• Molar Refractivity: 71.2243 cm^3
• Polarizability: 27.370764 Å^3
• Polar Surface Area: 74.68 Å^2