Molecule ID: mol10624
SMILES: Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
InChI: InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.55 | IUPAC digitized pKa | -1 » -2 |
| 2.78 | IUPAC digitized pKa | -1 » -2 |
| 2.97 | QSARToolbox | -1 » -2 |
| 2.97 | QSARToolbox | -1 » -2 |
| 12.74 | IUPAC digitized pKa | -2 » -3 |
| 13.08 | IUPAC digitized pKa | -2 » -3 |
| 13.27 | QSARToolbox | -2 » -3 |
| 13.27 | QSARToolbox | -2 » -3 |