IJ4
Summary
| Name: | 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid |
| Formula: | C10 H14 F N O3 S |
| Formal charge: | 0 |
| Formula weight: | 247.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(4-fluoranyl-3-methyl-phenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1C)CNCCS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15) |
| InChIKey | InChI | 1.03 | FDPJRTHZQIQRJH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(CNCC[S](O)(=O)=O)ccc1F |
| SMILES | CACTVS | 3.370 | Cc1cc(CNCC[S](O)(=O)=O)ccc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1F)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1F)CNCCS(=O)(=O)O |
