FOJ
Summary
| Name: | 3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile |
| Formula: | C16 H8 F5 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 405.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-2,3-dihydro-1H-1-benzothiophen-5-yl]oxy}-5-fluorobenzonitrile |
| OpenEye OEToolkits | 2.0.6 | 3-[[(3~{R})-4-[bis(fluoranyl)methyl]-2,2-bis(fluoranyl)-3-oxidanyl-1,1-bis(oxidanylidene)-3~{H}-1-benzothiophen-5-yl]oxy]-5-fluoranyl-benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1cc(cc(c1)F)Oc3ccc2S(=O)(=O)C(F)(F)C(c2c3C(F)F)O |
| InChI | InChI | 1.03 | InChI=1S/C16H8F5NO4S/c17-8-3-7(6-22)4-9(5-8)26-10-1-2-11-13(12(10)15(18)19)14(23)16(20,21)27(11,24)25/h1-5,14-15,23H/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | HZDKYXAZAPXCKQ-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F |
| SMILES | CACTVS | 3.385 | O[CH]1c2c(ccc(Oc3cc(F)cc(c3)C#N)c2C(F)F)[S](=O)(=O)C1(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)[C@H](C(S2(=O)=O)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(c(c1Oc3cc(cc(c3)F)C#N)C(F)F)C(C(S2(=O)=O)(F)F)O |
