3-(4-fluorobenzoyl)-1,1-dioxo-1λ6,3-thiazolidine-4-carbonyl chloride

• ChemBase ID: 116610
• Molecular Formular: C11H9ClFNO4S
• Molecular Mass: 305.7098632
• Monoisotopic Mass: 304.99248467
• SMILES: N1(C(CS(=O)(=O)C1)C(=O)Cl)C(=O)c1ccc(cc1)F
• Canonical SMILES: ClC(=O)C1CS(=O)(=O)CN1C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H9ClFNO4S/c12-10(15)9-5-19(17,18)6-14(9)11(16)7-1-3-8(13)4-2-7/h1-4,9H,5-6H2
• InChIKey: KHVDMEOMRXKQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)-1,1-dioxo-1λ^6,3-thiazolidine-4-carbonyl chloride
• IUPAC Traditional name: 3-(4-fluorobenzoyl)-1,1-dioxo-1λ^6,3-thiazolidine-4-carbonyl chloride
• Synonyms: 3-(4-fluorobenzoyl)-1,3-thiazolidine-4-carbonyl chloride 1,1-dioxide

Database IDs

• MDL Number: MFCD16653060
• PubChem SID: 162101024
• PubChem CID: 45496494

CALCULATED PROPERTIES

• Acid pKa: 17.738287
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25425723
• LogD (pH = 7.4): 0.25425723
• Log P: 0.25425723
• Molar Refractivity: 65.6803 cm^3
• Polarizability: 25.892265 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.999

Product Information

• Purity: 95+%