Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
SMILES FC(c1ccc(cc1)S(=O)(=O)Cl)(F)F
InChI Key OZDCZHDOIBUGAJ-UHFFFAOYSA-N
Exact Mass 244.619 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:22:55.566006
MetadataModified 2024-09-23T09:25:54.795652
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3757

date : 20240718

starting time : 16.27 h

instrument : spect

label : SGV-3455

id : 119458

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3757

date : 20240718

starting time : 17.15 h

instrument : spect

label : SGV-3455

id : 119458

Solvent : DMSO

Data-Source Molecule ID Data-Source
522091 eMolecules
DTXSID50380506 EPA CompTox Dashboard
ZINC000059796774 ZINC
CB9695812 ChemicalBook
16010395 PubChem: Thomson Pharma
2777399 PubChem
MCULE-9687621736 Mcule
SCHEMBL61336 SureChEMBL
J1.687.297K Nikkaji
The data in this table is sourced from UniChem at EBI.