Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
SMILES COC(=O)c1ccc(cc1)S(=O)(=O)N
InChI Key XLOVNJUCAFIANM-UHFFFAOYSA-N
Molecular Formula C8H9NO4S
Exact Mass 215.226 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XLOVNJUCAFIANM-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
License URL
Source https://www.chemotion-repository.net/inchikey/XLOVNJUCAFIANM-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-08-14
Related Molecule
  • methyl 4-sulfamoylbenzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    RZG rcsb_pdb
    CHEMBL148763 chembl
    1178941 surechembl
    89847 pubchem
    0OTO8N4C4K fdasrs
    RZG pdbe
    DTXSID10177358 comptox
    Molport-002-126-985 molport
    The data in this table is sourced from UniChem at EBI.