LL9
Summary
| Name: | 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid |
| Formula: | C10 H14 Cl N O4 S |
| Formal charge: | 0 |
| Formula weight: | 279.74 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3-chloranyl-4-methoxy-phenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(ccc1OC)CNCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14ClNO4S/c1-16-10-3-2-8(6-9(10)11)7-12-4-5-17(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15) |
| InChIKey | InChI | 1.03 | BLSMHIDLTUGMQS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(CNCC[S](O)(=O)=O)cc1Cl |
| SMILES | CACTVS | 3.370 | COc1ccc(CNCC[S](O)(=O)=O)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1Cl)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1Cl)CNCCS(=O)(=O)O |
