3-benzoyl-1,1-dioxo-1λ6,3-thiazolidine-4-carbonyl chloride

• ChemBase ID: 116609
• Molecular Formular: C11H10ClNO4S
• Molecular Mass: 287.7194
• Monoisotopic Mass: 287.00190649
• SMILES: N1(C(CS(=O)(=O)C1)C(=O)Cl)C(=O)c1ccccc1
• Canonical SMILES: ClC(=O)C1CS(=O)(=O)CN1C(=O)c1ccccc1
• InChI: InChI=1S/C11H10ClNO4S/c12-10(14)9-6-18(16,17)7-13(9)11(15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: MWPYMDNMOWCLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653059
• PubChem SID: 162101776
• PubChem CID: 45496493

CALCULATED PROPERTIES

• Acid pKa: 17.740334
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.111555286
• LogD (pH = 7.4): 0.1115553
• Log P: 0.1115553
• Molar Refractivity: 65.4639 cm^3
• Polarizability: 26.075838 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.846

Product Information

• Purity: 95+%