O-(hydroperoxysulfonyl)oxidanol

• ChemBase ID: 128889
• Molecular Formular: H2O5S
• Molecular Mass: 114.07788
• Monoisotopic Mass: 113.96229416
• SMILES: OOS(=O)(=O)O
• Canonical SMILES: OOS(=O)(=O)O
• InChI: InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)
• InChIKey: FHHJDRFHHWUPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-(hydroperoxysulfonyl)oxidanol
• IUPAC Traditional name: caro acid
• Synonyms: Peroxomonosulfuric acid; Peroxysulfuric acid; Persulfuric acid; Peroxymonosulfuric acid

Database IDs

• CAS Number: 7722-86-3
• EC Number: 231-766-6
• PubChem SID: 162223192
• PubChem CID: 2754594
• CHEBI ID: 29286
• Chemspider ID: 2035480
• Gmelin ID: 101039
• Wikipedia Title: Peroxymonosulfuric_acid

CALCULATED PROPERTIES

• Acid pKa: -2.9872117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0705817
• LogD (pH = 7.4): -3.2931817
• Log P: -0.6904491
• Molar Refractivity: 15.121 cm^3
• Polarizability: 7.24569 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Density: 2.239 g cm^-3

Safety Information

• UN Number: 1483
• Main Hazard: strong oxidizer