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

• ChemBase ID: 116611
• Molecular Formular: C12H12ClNO5S
• Molecular Mass: 317.74538
• Monoisotopic Mass: 317.01247117
• SMILES: N1(C(CS(=O)(=O)C1)C(=O)Cl)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CS(=O)(=O)CC1C(=O)Cl
• InChI: InChI=1S/C12H12ClNO5S/c1-19-9-4-2-8(3-5-9)12(16)14-7-20(17,18)6-10(14)11(13)15/h2-5,10H,6-7H2,1H3
• InChIKey: NIUBZHWJHZOVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653061
• PubChem SID: 162101793
• PubChem CID: 45496495

CALCULATED PROPERTIES

• Acid pKa: 17.736172
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.046115983
• LogD (pH = 7.4): -0.04611596
• Log P: -0.04611596
• Molar Refractivity: 71.9271 cm^3
• Polarizability: 28.634499 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.802

Product Information

• Purity: 95+%