1,1-dioxo-1λ6-thiolan-3-yl chloroformate

• ChemBase ID: 113534
• Molecular Formular: C5H7ClO4S
• Molecular Mass: 198.62468
• Monoisotopic Mass: 197.97535738
• SMILES: S1(=O)(=O)CC(OC(=O)Cl)CC1
• Canonical SMILES: ClC(=O)OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H7ClO4S/c6-5(7)10-4-1-2-11(8,9)3-4/h4H,1-3H2
• InChIKey: WQTYQJIDLYKIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolan-3-yl chloroformate
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolan-3-yl chloroformate
• Synonyms: 1,1-Dioxidotetrahydro-3-thienyl chloridocarbonate

Database IDs

• CAS Number: 77691-76-0
• MDL Number: MFCD00456631
• PubChem SID: 162098553
• PubChem CID: 3717677

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2906413
• LogD (pH = 7.4): -0.2906413
• Log P: -0.2906413
• Molar Refractivity: 38.6768 cm^3
• Polarizability: 16.318462 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.478

Product Information

• Purity: 95+%