3-{2-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 5984-0396 |
| Compound Name: | 3-{2-[2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 403.47 |
| Molecular Formula: | C19 H17 N O5 S2 |
| Smiles: | C(C[n+]1c2ccccc2sc1/C=C/c1ccc2c(c1)OCO2)CS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7844 |
| logD: | 2.7844 |
| logSw: | -3.1761 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 61.162 |
| InChI Key: | AYNVMYUUSZGALU-UHFFFAOYSA-N |