C20H16BF2NO3S

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H16BF2NO3S/c1-2-26-19-18(28-20(24-19)15-11-7-4-8-12-15)17(27-21(22)23)13-16(25)14-9-5-3-6-10-14/h3-13H,2H2,1H3/b17-13-, and canonical SMILES descriptor[cheminf_000007]: CCOc1nc(sc1/C(=C/C(=O)c1ccccc1)/OB(F)F)c1ccccc1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34397 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-MS) CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS) CHMO:0000287 | fluorescence spectroscopy (fluorimetry) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations