79W
Summary
| Name: | 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE |
| Formula: | C11 H10 O4 S |
| Formal charge: | 0 |
| Formula weight: | 238.26 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2S)-1,1-dioxido-4-oxotetrahydrothiophen-2-yl]benzaldehyde |
| OpenEye OEToolkits | 1.7.0 | 3-[(2S)-1,1,4-trioxothiolan-2-yl]benzaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O |
| SMILES | CACTVS | 3.370 | O=Cc1cccc(c1)[CH]2CC(=O)C[S]2(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)[C@@H]2CC(=O)CS2(=O)=O)C=O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)C2CC(=O)CS2(=O)=O)C=O |
| InChI | InChI | 1.03 | InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | YIJQNPNARRVHGF-NSHDSACASA-N |
