5H-1,2λ6-oxathiole-2,2-dione

• ChemBase ID: 288161
• Molecular Formular: C3H4O3S
• Molecular Mass: 120.12706
• Monoisotopic Mass: 119.98811499
• SMILES: O=S1(=O)C=CCO1
• Canonical SMILES: O=S1(=O)OCC=C1
• InChI: InChI=1S/C3H4O3S/c4-7(5)3-1-2-6-7/h1,3H,2H2
• InChIKey: KLLQVNFCMHPYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-1,2λ^6-oxathiole-2,2-dione
• IUPAC Traditional name: 5H-1,2λ^6-oxathiole-2,2-dione
• Synonyms: Prop-1-ene-1,3-sultone

Database IDs

• CAS Number: 21806-61-1
• PubChem SID: 180673692
• PubChem CID: 10898703

CALCULATED PROPERTIES

• Acid pKa: 5.888227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37434557
• LogD (pH = 7.4): -1.7346578
• Log P: -0.22562407
• Molar Refractivity: 24.3577 cm^3
• Polarizability: 10.288154 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%