0V8
Summary
| Name: | 2-[(3-bromobenzyl)amino]ethanesulfonic acid |
| Formula: | C9 H12 Br N O3 S |
| Formal charge: | 0 |
| Formula weight: | 294.165 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3-bromobenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3-bromophenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(ccc1)CNCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14) |
| InChIKey | InChI | 1.03 | ZPPIYSKMLNAVOI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1cccc(Br)c1 |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1cccc(Br)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Br)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Br)CNCCS(=O)(=O)O |
