Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:22:57.700249
MetadataModified	2024-09-23T09:25:55.103305
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-3757 Date : 20240720 Start time : 0.21 h Instrument : spect Label : SGV-3455 ID : 119458 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CCP-3757 Date : 20240719 Start time : 8.16 h Instrument : spect Label : SGV-3455 ID : 119458 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
522091	eMolecules
DTXSID50380506	EPA CompTox Dashboard
MolPort-000-146-853	MolPort
CB9695812	ChemicalBook
ZINC000059796774	ZINC
16010395	PubChem: Thomson Pharma
2777399	PubChem
J1.687.297K	Nikkaji
SCHEMBL61336	SureChEMBL
MCULE-9687621736	Mcule
The data in this table is sourced from UniChem at EBI.