Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H
SMILES	Fc1cccc(c1)S(=O)(=O)Cl
InChI Key	OKYSUJVCDXZGKE-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/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:23:43.771937
MetadataModified	2024-09-23T09:26:00.311576
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.1 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-CCP-3755 date : 20240722 starting time : 13.23 h instrument : spect label : CCP-3573 id : 317097 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
MCULE-6146966046	Mcule
2734258	PubChem
518080	eMolecules
16448022	PubChem: Thomson Pharma
SCHEMBL67448	SureChEMBL
701-27-9	ACToR
ZINC000059796721	ZINC
CB6735089	ChemicalBook
DTXSID00370179	EPA CompTox Dashboard
J1.580.424F	Nikkaji
MolPort-000-146-973	MolPort
The data in this table is sourced from UniChem at EBI.