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

• ChemBase ID: 116447
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: N1(C(CS(=O)(=O)C1)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)C1CS(=O)(=O)CN1C(=O)c1ccccc1
• InChI: InChI=1S/C11H11NO5S/c13-10(8-4-2-1-3-5-8)12-7-18(16,17)6-9(12)11(14)15/h1-5,9H,6-7H2,(H,14,15)
• InChIKey: UNMXUCJNXICONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743279
• PubChem SID: 162101532
• PubChem CID: 13986803

CALCULATED PROPERTIES

• Acid pKa: 3.0409365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8469079
• LogD (pH = 7.4): -3.8913016
• Log P: -0.42177433
• Molar Refractivity: 61.6054 cm^3
• Polarizability: 24.64968 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.054

Product Information

• Purity: 95+%