3ER
Summary
| Name: | (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid |
| Formula: | C9 H10 Cl N O4 S |
| Formal charge: | 0 |
| Formula weight: | 263.698 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-(3-chlorophenyl)-2-(methylsulfonylamino)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H10ClNO4S/c1-16(14,15)11-8(9(12)13)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3,(H,12,13)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | JZLYQGOUHRQDNM-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N[C@H](C(O)=O)c1cccc(Cl)c1 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N[CH](C(O)=O)c1cccc(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)N[C@@H](c1cccc(c1)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)O |
