3-acetyl-1,1-dioxo-1λ6,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 115429
• Molecular Formular: C6H9NO5S
• Molecular Mass: 207.20436
• Monoisotopic Mass: 207.02014339
• SMILES: S1(=O)(=O)CC(N(C1)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1CS(=O)(=O)CC1C(=O)O
• InChI: InChI=1S/C6H9NO5S/c1-4(8)7-3-13(11,12)2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
• InChIKey: IKGVYLRTBMTYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,1-dioxo-1λ^6,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-acetyl-1,1-dioxo-1λ^6,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-acetyl-1,3-thiazolidine-4-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD16652892
• PubChem SID: 162100836
• PubChem CID: 45496405

CALCULATED PROPERTIES

• Acid pKa: 2.9816418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.75523
• LogD (pH = 7.4): -5.75268
• Log P: -2.2759488
• Molar Refractivity: 40.9349 cm^3
• Polarizability: 17.267202 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.716

Product Information

• Purity: 95+%