2BQ
Summary
| Name: | 2-hydroxysaclofen |
| Synonyms: | (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid |
| Formula: | C9 H12 Cl N O4 S |
| Formal charge: | 0 |
| Formula weight: | 265.714 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-azanyl-2-(4-chlorophenyl)-2-oxidanyl-propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | WBSMZVIMANOCNX-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl |
