9RQ
Summary
| Name: | [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid |
| Formula: | C18 H17 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 424.362 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | HLYLTMSHSJKDCP-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O |
