2M9
Summary
| Name: | 8-methoxypyrene-1,3,6-trisulfonic acid |
| Formula: | C17 H12 O10 S3 |
| Formal charge: | 0 |
| Formula weight: | 472.466 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-methoxypyrene-1,3,6-trisulfonic acid |
| OpenEye OEToolkits | 1.7.6 | 8-methoxypyrene-1,3,6-trisulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c1cc(OC)c4c3c1ccc2c(cc(c(c23)cc4)S(=O)(=O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26) |
| InChIKey | InChI | 1.03 | CTERCLHSWSQHSD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
