PTK
Summary
| Name: | pyrene-1,3,6,8-tetrasulfonic acid |
| Synonyms: | 1,3,6,8-pyrenetetrasulfonic acid |
| Formula: | C16 H10 O12 S4 |
| Formal charge: | 0 |
| Formula weight: | 522.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | pyrene-1,3,6,8-tetrasulfonic acid |
| OpenEye OEToolkits | 1.6.1 | pyrene-1,3,6,8-tetrasulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=S(=O)(O)c4cc(c2ccc1c(cc(c3c1c2c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.352 | O[S](=O)(=O)c1cc(c2ccc3c4c(ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28) |
| InChIKey | InChI | 1.03 | CZLSHVQVNDDHDQ-UHFFFAOYSA-N |
