Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H
SMILES Fc1cccc(c1)S(=O)(=O)Cl
InChI Key OKYSUJVCDXZGKE-UHFFFAOYSA-N
Molecular Formula C6H4ClFO2S
Exact Mass 194.611 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 3-fluorobenzenesulfonyl chloride
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    title : SG-CCP-3755

    date : 20240722

    starting time : 13.53 h

    label : CCP-3573

    id : 317097

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    MCULE-6146966046 Mcule
    J1.580.424F Nikkaji
    DTXSID00370179 EPA CompTox Dashboard
    ZINC000059796721 ZINC
    CB6735089 ChemicalBook
    518080 eMolecules
    2734258 PubChem
    701-27-9 ACToR
    SCHEMBL67448 SureChEMBL
    16448022 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.