0V8
Summary
Name: | 2-[(3-bromobenzyl)amino]ethanesulfonic acid |
Formula: | C9 H12 Br N O3 S |
Formal charge: | 0 |
Formula weight: | 294.165 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2-[(3-bromobenzyl)amino]ethanesulfonic acid |
OpenEye OEToolkits | 1.7.6 | 2-[(3-bromophenyl)methylamino]ethanesulfonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1cc(ccc1)CNCCS(=O)(=O)O |
InChI | InChI | 1.03 | InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14) |
InChIKey | InChI | 1.03 | ZPPIYSKMLNAVOI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1cccc(Br)c1 |
SMILES | CACTVS | 3.370 | O[S](=O)(=O)CCNCc1cccc(Br)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Br)CNCCS(=O)(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Br)CNCCS(=O)(=O)O |