3-(furan-2-carbonyl)-1,1-dioxo-1λ6,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 115420
• Molecular Formular: C9H9NO6S
• Molecular Mass: 259.23586
• Monoisotopic Mass: 259.01505801
• SMILES: N1(C(CS(=O)(=O)C1)C(=O)O)C(=O)c1occc1
• Canonical SMILES: OC(=O)C1CS(=O)(=O)CN1C(=O)c1ccco1
• InChI: InChI=1S/C9H9NO6S/c11-8(7-2-1-3-16-7)10-5-17(14,15)4-6(10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: LVPPZINTABBQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-carbonyl)-1,1-dioxo-1λ^6,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(furan-2-carbonyl)-1,1-dioxo-1λ^6,3-thiazolidine-4-carboxylic acid
• Synonyms: 3-(2-furoyl)-1,3-thiazolidine-4-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD11986519
• PubChem SID: 162101466
• PubChem CID: 44116727

CALCULATED PROPERTIES

• Acid pKa: 3.1023211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7300074
• LogD (pH = 7.4): -4.8226366
• Log P: -1.3615277
• Molar Refractivity: 53.9963 cm^3
• Polarizability: 21.713243 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.689

Product Information

• Purity: 95+%