IH9
Summary
| Name: | 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid |
| Formula: | C9 H13 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 231.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(3-hydroxyphenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCNCc1cc(O)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C9H13NO4S/c11-9-3-1-2-8(6-9)7-10-4-5-15(12,13)14/h1-3,6,10-11H,4-5,7H2,(H,12,13,14) |
| InChIKey | InChI | 1.03 | QKFDBIPXENWQPB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1cccc(CNCC[S](O)(=O)=O)c1 |
| SMILES | CACTVS | 3.370 | Oc1cccc(CNCC[S](O)(=O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)O)CNCCS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)O)CNCCS(=O)(=O)O |
