A1I0H
Summary
| Name: | (5~{R},6~{S},8~{R})-3,5,6-tris(fluoranyl)-8-[(1~{S},2~{R})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile |
| Formula: | C21 H17 F4 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 439.423 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{R},6~{S},8~{R})-3,5,6-tris(fluoranyl)-8-[(1~{S},2~{R})-2-fluoranyl-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12?,15-,16+,20+,21?/m0/s1 |
| InChIKey | InChI | 1.06 | KHBHHNNBNHHGPE-VWMDDZALSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1ccc([C@H]2C[C@H](F)[C@H](F)c3cc(F)cc(C#N)c23)c4C[C@@H](F)[C@@H](O)c14 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1ccc([CH]2C[CH](F)[CH](F)c3cc(F)cc(C#N)c23)c4C[CH](F)[CH](O)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H](C2)F)O)[C@H]3C[C@@H]([C@@H](c4c3c(cc(c4)F)C#N)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1ccc(c2c1C(C(C2)F)O)C3CC(C(c4c3c(cc(c4)F)C#N)F)F |
