tert-Butyl 5-fluoro-2-(methoxysulfonyl)-1H-indole-1-carboxylate

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/C14H16FNO5S/c1-14(2,3)21-13(17)16-11-6-5-10(15)7-9(11)8-12(16)22(18,19)20-4/h5-8H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COS(=O)(=O)c1cc2c(n1C(=O)OC(C)(C)C)ccc(c2)F, 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-61391

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 83.6 - 84.0 (°C)
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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0001075 | elemental analysis (EA)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

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