dihydroxy-1λ6-disulfen-1-one

• ChemBase ID: 129877
• Molecular Formular: H2O3S2
• Molecular Mass: 114.14408
• Monoisotopic Mass: 113.94453592
• SMILES: O=S(=S)(O)O
• Canonical SMILES: OS(=S)(=O)O
• InChI: InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
• InChIKey: DHCDFWKWKRSZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxy-1λ^6-disulfen-1-one
• IUPAC Traditional name: thiosulfuric acid
• Synonyms: thiosulfuric acid; dihydroxidooxidosulfidosulfur; Thiosulfuric acid

Database IDs

• CAS Number: 13686-28-7
• PubChem SID: 162224163
• PubChem CID: 24478
• CHEBI ID: 29279
• Chemspider ID: 22886
• Wikipedia Title: Thiosulfuric_acid

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.04826918
• Log P: 0.048317563
• Molar Refractivity: 21.7617 cm^3
• Polarizability: 9.371016 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.351257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04831695

PROPERTIES

Physical Property

• Solubility: decomposes in water
• Melting Point: decomposes below 0 °C
• pKa: 0.6, 1.74