Obsolete: 2AB
Summary
| Name: | 4-(2-AMINOETHYL)BENZENESULFONIC ACID |
| Formula: | C8 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 185.243 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(2-aminoethyl)benzenesulfinic acid |
| OpenEye OEToolkits | 1.7.6 | 4-(2-azanylethyl)benzenesulfinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(O)c1ccc(cc1)CCN |
| InChI | InChI | 1.03 | InChI=1S/C8H11NO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-4H,5-6,9H2,(H,10,11) |
| InChIKey | InChI | 1.03 | XBZPCCHQDNKOEP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCc1ccc(cc1)[S](O)=O |
| SMILES | CACTVS | 3.370 | NCCc1ccc(cc1)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCN)[S@@](=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCN)S(=O)O |
