D53
Summary
| Name: | 2-(benzylamino)ethanesulfonic acid |
| Formula: | C9 H13 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 215.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(benzylamino)ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(phenylmethyl)amino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCNCc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13) |
| InChIKey | InChI | 1.03 | DRWVGXPRVWLEPQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1ccccc1 |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNCCS(=O)(=O)O |
