Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)
SMILES OC(=O)c1cc(S)c(cc1S)C(=O)O
InChI Key YYGZWQNDFRCZIF-UHFFFAOYSA-N
Molecular Formula C8H6O4S2
Exact Mass 230.261 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YYGZWQNDFRCZIF-UHFFFAOYSA-N/NMR/1H/DMSO/400
License URL
Source https://www.chemotion-repository.net/inchikey/YYGZWQNDFRCZIF-UHFFFAOYSA-N/NMR/1H/DMSO/400
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2,5-bis(sulfanyl)terephthalic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL939857 SureChEMBL
    117659 PubChem
    25906-66-5 ACToR
    J287.354K Nikkaji
    DTXSID20180575 EPA CompTox Dashboard
    CB2906830 ChemicalBook
    The data in this table is sourced from UniChem at EBI.