2,2-difluoro-4,6,10,12-tetramethyl-8-(methylsulfonylsulfanylmethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

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/C15H19BF2N2O2S2/c1-9-6-11(3)19-14(9)13(8-23-24(5,21)22)15-10(2)7-12(4)20(15)16(19,17)18/h6-7H,8H2,1-5H3, and canonical SMILES descriptor[cheminf_000007]: CC1=CC(=[N+]2C1=C(CSS(=O)(=O)C)c1c(C)cc(n1[B-]2(F)F)C)C, and by the IUPAC name[cheminf_000107]: 2,2-difluoro-4,6,10,12-tetramethyl-8-(methylsulfonylsulfanylmethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

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-53424

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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

BFO:0000015 | process

CHMO:0000060 | fluorescence detection (fluorescence (FL) detection)

CHMO:0000792 | ultraviolet-visible-near infrared spectrophotometry (UV-VIS-NIR)

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