D8I
Summary
| Name: | 2-[(3-methoxybenzyl)amino]ethanesulfonic acid |
| Formula: | C10 H15 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 245.295 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3-methoxybenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3-methoxyphenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCNCc1cc(OC)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C10H15NO4S/c1-15-10-4-2-3-9(7-10)8-11-5-6-16(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14) |
| InChIKey | InChI | 1.03 | VKBJFTQAAOJIEB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cccc(CNCC[S](O)(=O)=O)c1 |
| SMILES | CACTVS | 3.370 | COc1cccc(CNCC[S](O)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cccc(c1)CNCCS(=O)(=O)O |
