Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C17H10F6O4S2/c1-5-7(3-9(28-5)13(24)25)11-12(8-4-10(14(26)27)29-6(8)2)16(20,21)17(22,23)15(11,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
SMILES OC(=O)c1cc(c(s1)C)C1=C(c2cc(sc2C)C(=O)O)C(C(C1(F)F)(F)F)(F)F
InChI Key IMOLFLXWIUQUFC-UHFFFAOYSA-N
Molecular Formula C17H10F6O4S2
Exact Mass 456.379 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMOLFLXWIUQUFC-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IMOLFLXWIUQUFC-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-08-08
Related Molecule
  • 4-[2-(5-carboxy-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL17214366 SureChEMBL
    KALFOV CCDC
    102076934 PubChem
    J1.763.053I Nikkaji
    The data in this table is sourced from UniChem at EBI.