3N9
Summary
| Name: | (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one |
| Formula: | C6 H5 F O4 |
| Formal charge: | 0 |
| Formula weight: | 160.1 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one |
| OpenEye OEToolkits | 1.9.2 | (6S)-6-(dioxidanyl)-4-fluoranyl-6-oxidanyl-cyclohexa-2,4-dien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC1=CC(O)(OO)C(=O)C=C1 |
| InChI | InChI | 1.03 | InChI=1S/C6H5FO4/c7-4-1-2-5(8)6(9,3-4)11-10/h1-3,9-10H/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | PXCVJIFNQFIHTP-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OO[C@@]1(O)C=C(F)C=CC1=O |
| SMILES | CACTVS | 3.385 | OO[C]1(O)C=C(F)C=CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)[C@@](C=C1F)(O)OO |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)C(C=C1F)(O)OO |
