1,1-dioxo-1λ6-thiolan-3-yl 2-chloroacetate

• ChemBase ID: 250295
• Molecular Formular: C6H9ClO4S
• Molecular Mass: 212.65126
• Monoisotopic Mass: 211.99100745
• SMILES: S1(=O)(=O)CC(OC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H9ClO4S/c7-3-6(8)11-5-1-2-12(9,10)4-5/h5H,1-4H2
• InChIKey: RXSDUBQICRMJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolan-3-yl 2-chloroacetate
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolan-3-yl 2-chloroacetate
• Synonyms: 1,1-dioxidotetrahydrothien-3-yl chloroacetate

Database IDs

• MDL Number: MFCD07344335
• PubChem SID: 164306205
• PubChem CID: 16226745

CALCULATED PROPERTIES

• Molar Refractivity: 42.717 cm^3
• Polarizability: 18.07408 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.76002425
• LogD (pH = 7.4): -0.76002425
• Log P: -0.76002425

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): -0.959

Product Information

• Purity: 95%