disodium (sulfonatooxy)sulfonate

• ChemBase ID: 129552
• Molecular Formular: Na2O7S2
• Molecular Mass: 222.10534
• Monoisotopic Mass: 221.8880829
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/2Na.H2O7S2/c;;1-8(2,3)7-9(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2
• InChIKey: JXAZAUKOWVKTLO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (sulfonatooxy)sulfonate
• IUPAC Traditional name: disodium disulfate
• Synonyms: Sodium pyrosulphate; Disulfuric acid disodium salt.; Sodium pyrosulfate

Database IDs

• CAS Number: 13870-29-6
• PubChem SID: 162223843
• PubChem CID: 9794487
• CHEMBL: 111016
• Wikipedia Title: Sodium_pyrosulfate

CALCULATED PROPERTIES

• Acid pKa: -3.4438145
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.8375955
• LogD (pH = 7.4): -5.8375964
• Log P: -1.0847987
• Molar Refractivity: 21.5192 cm^3
• Polarizability: 11.25267 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Translucent white crystals
• Melting Point: 400.9 °C
• Boiling Point: Decomposes at 460 °C
• Density: 2.658 g/cm^3