1,2λ6-oxathiolane-2,2,5-trione

• ChemBase ID: 283879
• Molecular Formular: C3H4O4S
• Molecular Mass: 136.12646
• Monoisotopic Mass: 135.98302961
• SMILES: S1(=O)(=O)OC(=O)CC1
• Canonical SMILES: O=C1CCS(=O)(=O)O1
• InChI: InChI=1S/C3H4O4S/c4-3-1-2-8(5,6)7-3/h1-2H2
• InChIKey: RVLHNHNPUBWSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2λ^6-oxathiolane-2,2,5-trione
• IUPAC Traditional name: 1,2λ^6-oxathiolane-2,2,5-trione
• Synonyms: 1,2$l^{6}-oxathiolane-2,2,5-trione

Database IDs

• MDL Number: MFCD07783392
• PubChem SID: 180669410
• PubChem CID: 80064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.72694963
• LogD (pH = 7.4): -0.72694963
• Log P: -0.72694963
• Molar Refractivity: 23.9471 cm^3
• Polarizability: 10.740806 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -1.181

Product Information

• Purity: 95%