Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:23:02.007697
MetadataModified	2024-09-23T09:25:55.720165
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-3757 date : 20240719 starting time : 8.55 h instrument : spect label : SGV-3455 id : 119458 Solvent : chloroform-D1 (CDCl3)

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.