2-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid

• ChemBase ID: 310581
• Molecular Formular: C12H10ClNO4S
• Molecular Mass: 299.7301
• Monoisotopic Mass: 299.00190649
• SMILES: N1(C(=O)CC(C1=O)SCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSC1CC(=O)N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO4S/c13-7-1-3-8(4-2-7)14-10(15)5-9(12(14)18)19-6-11(16)17/h1-4,9H,5-6H2,(H,16,17)
• InChIKey: VJQIELFQBSTLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}acetic acid
• Synonyms: {[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]thio}acetic acid

Database IDs

• CAS Number: 293765-97-6
• MDL Number: MFCD00430864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5818487
• LogD (pH = 7.4): -1.9895775
• Log P: 1.3745213
• Molar Refractivity: 70.1089 cm^3
• Polarizability: 27.508055 Å^3
• Polar Surface Area: 74.68 Å^2