3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Chemical Structure Depiction of
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Compound characteristics
| Compound ID: | 0118-0052 |
| Compound Name: | 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate |
| Molecular Weight: | 301.38 |
| Molecular Formula: | C12 H15 N O4 S2 |
| Smiles: | Cc1[n+](CCCS([O-])(=O)=O)c2cc(ccc2s1)OC |
| Stereo: | ACHIRAL |
| logP: | 0.8099 |
| logD: | 0.8099 |
| logSw: | -2.0409 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 52.351 |
| InChI Key: | PPFNXRJKTUSEKT-UHFFFAOYSA-N |