7HV
Summary
| Name: | 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid |
| Formula: | C9 H11 Cl2 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 284.16 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3,4-dichlorophenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)CNCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H11Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5,12H,3-4,6H2,(H,13,14,15) |
| InChIKey | InChI | 1.03 | MICQJBUMTVEPRD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1 |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1CNCCS(=O)(=O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1CNCCS(=O)(=O)O)Cl)Cl |
