Dataset

correlation spectroscopy (COSY)

Chemical Info

InChI	InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
SMILES	Fc1ccc(cc1)S(=O)(=O)Cl
InChI Key	BFXHJFKKRGVUMU-UHFFFAOYSA-N
Exact Mass	194.611 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000599
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:22:45.403229
MetadataModified	2024-09-23T09:25:53.599310
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : SG-CCP-3756 date : 20240719 starting time : 17.03 h instrument : spect label : SGV-3453 id : 119456 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J33G	Nikkaji
MolPort-000-155-456	MolPort
20208251	NMRShiftDB
349-88-2	ACToR
511688	eMolecules
14748597	PubChem: Thomson Pharma
SCHEMBL17242	SureChEMBL
ZINC000095736303	ZINC
DTXSID3059846	EPA CompTox Dashboard
CB2233466	ChemicalBook
MCULE-9745785848	Mcule
9588	PubChem
The data in this table is sourced from UniChem at EBI.