Molecule ID: mol12305
SMILES: Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
InChI: InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.83 | IUPAC digitized pKa | -1 » -2 |
| 2.23 | IUPAC digitized pKa | -1 » -2 |
| 5.47 | IUPAC digitized pKa | 0 » -1 |
| 5.74 | IUPAC digitized pKa | 0 » -1 |
| 11.83 | IUPAC digitized pKa | -3 » -4 |
| 11.85 | IUPAC digitized pKa | -3 » -4 |