1-chloro-4-cyclopropylsulfonylbenzene

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/C9H9ClO2S/c10-7-1-3-8(4-2-7)13(11,12)9-5-6-9/h1-4,9H,5-6H2, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc(cc1)S(=O)(=O)C1CC1, and by the IUPAC name[cheminf_000107]: 1-chloro-4-cyclopropylsulfonylbenzene. 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-59528 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 72.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 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