EJK
Summary
| Name: | 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile |
| Formula: | C19 H14 Cl F4 N O6 |
| Formal charge: | 0 |
| Formula weight: | 463.764 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | TVTALLJBZDAPSI-LCWWKBHCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c(c(c(c(c2F)F)C#N)F)F)Cl)OC3C(C(C(C(O3)CO)O)O)O |
