Y4U
Summary
| Name: | 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one |
| Formula: | C12 H11 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 249.286 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-[1-(phenylsulfonyl)pyrrol-3-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3 |
| InChIKey | InChI | 1.06 | HTMLKRFQINMFRA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)c1ccn(c1)[S](=O)(=O)c2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(=O)c1ccn(c1)[S](=O)(=O)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)c1ccn(c1)S(=O)(=O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)c1ccn(c1)S(=O)(=O)c2ccccc2 |
