Identifiers & Physical Properties
| CAS No. | 1292620-37-1 |
|---|
| Molecular formula | C12H11NO3S |
|---|
| Average molar mass | 249.29 g/mol |
|---|
| Monoisotopic mass | 249.04596439 g/mol |
|---|
| SMILES | Cc1csc(Oc2ccc(CC(=O)O)cc2)n1 |
|---|
| InChIKey | UEYWHFLRJFRRJC-UHFFFAOYSA-N |
|---|
| PubChem CID | 61395433 |
|---|
| EC No. | 179-641-4 |
|---|
Chemical & Physical Properties
| XLogP | 2.7 |
|---|
| Topological polar surface area | 87.7 |
|---|
| Hydrogen bond donors | 1 |
|---|
| Hydrogen bond acceptors | 5 |
|---|
| Rotatable bonds | 4 |
|---|
| Heavy atoms | 17 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 266 |
|---|
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
|---|