Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:22:40.288859
MetadataModified	2024-09-23T09:25:52.734069
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3756 Date : 20240719 Start time : 7.10 h Instrument : spect Label : SGV-3453 ID : 119456 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3756 Date : 20240719 Start time : 15.27 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.