1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254852
• Molecular Formular: C9H13NO5S
• Molecular Mass: 247.26822
• Monoisotopic Mass: 247.05144352
• SMILES: S1(=O)(=O)CC(N2C(=O)CC(C2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H13NO5S/c11-8-3-6(9(12)13)4-10(8)7-1-2-16(14,15)5-7/h6-7H,1-5H2,(H,12,13)
• InChIKey: LTTAUOWOFBCYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydrothien-3-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09814650
• PubChem SID: 164310762
• PubChem CID: 20117291

CALCULATED PROPERTIES

• Acid pKa: 3.6385071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.055403
• LogD (pH = 7.4): -5.526412
• Log P: -2.1971977
• Molar Refractivity: 53.7915 cm^3
• Polarizability: 21.984396 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): -1.733

Product Information

• Purity: 95%