sodium 2,5-dioxooxolane-3-sulfonate

• ChemBase ID: 178340
• Molecular Formular: C4H3NaO6S
• Molecular Mass: 202.11779
• Monoisotopic Mass: 201.9548031
• SMILES: C1(=O)CC(C(=O)O1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1OC(=O)C(C1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C4H4O6S.Na/c5-3-1-2(4(6)10-3)11(7,8)9;/h2H,1H2,(H,7,8,9);/q;+1/p-1
• InChIKey: QVZVAUZTNCXLPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dioxooxolane-3-sulfonate
• IUPAC Traditional name: sodium 2,5-dioxooxolane-3-sulfonate
• Synonyms: Sulfosuccinic Acid Anhydride Sodium Salt; Tetrahydro-2,5-dioxo-3-furansulfonic Acid, Sodium Salt

Database IDs

• CAS Number: 73464-18-3
• PubChem SID: 164234250
• PubChem CID: 4187165

CALCULATED PROPERTIES

• Acid pKa: -1.7632383
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.107758
• LogD (pH = 7.4): -3.1077638
• Log P: -0.96469826
• Molar Refractivity: 29.1897 cm^3
• Polarizability: 13.20127 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 200-210°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T293440

Succinic Acid derivative.