potassium (2,5-dihydroxyphenyl)sulfanesulfonate

• ChemBase ID: 54813
• Molecular Formular: C6H5KO5S2
• Molecular Mass: 260.3292
• Monoisotopic Mass: 259.92154694
• SMILES: c1cc(cc(c1O)SS(=O)(=O)[O-])O.[K+]
• Canonical SMILES: Oc1ccc(cc1SS(=O)(=O)[O-])O.[K+]
• InChI: InChI=1S/C6H6O5S2.K/c7-4-1-2-5(8)6(3-4)12-13(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1
• InChIKey: TXYFYFKMTXKQID-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2,5-dihydroxyphenyl)sulfanesulfonate
• IUPAC Traditional name: potassium (2,5-dihydroxyphenyl)sulfanesulfonate
• Synonyms: Potassium S-(2,5-dihydroxyphenyl) thiosulfate

Database IDs

• CAS Number: 88891-36-5
• MDL Number: MFCD00810412
• PubChem SID: 162059576
• PubChem CID: 23680123

CALCULATED PROPERTIES

• Acid pKa: -2.1252708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6646436
• LogD (pH = 7.4): -0.66763544
• Log P: 1.711791
• Molar Refractivity: 45.2764 cm^3
• Polarizability: 19.293608 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false