A1LV9
Summary
| Name: | (1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one |
| Formula: | C16 H17 Cl O5 S |
| Formal charge: | 0 |
| Formula weight: | 356.821 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{R},4~{S},5~{S})-3-(2-chloranyl-4-methylsulfonyl-phenyl)carbonyl-4-oxidanyl-bicyclo[3.2.1]octan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H17ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13-14,18H,2-3,6H2,1H3/t8-,9+,13+,14-/m0/s1 |
| InChIKey | InChI | 1.06 | JOLMHOKSTKCQDK-DZLLMUEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[C@@H]2[C@@H](O)[C@H]3CC[C@H](C3)C2=O |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc(c(Cl)c1)C(=O)[CH]2[CH](O)[CH]3CC[CH](C3)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)[C@@H]2[C@H]([C@H]3CC[C@H](C3)C2=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C2C(C3CCC(C3)C2=O)O |
