BAY 59-3074

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Systematic / IUPAC Name: {3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl} 4,4,4-trifluorobutane-1-sulfonate

ID: Reference7516

Other Names: 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl ester;
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester;
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluorobutane-1-sulfonate;
BAY-59-3074

Formula: C18H13F6NO4S

Spectral Data

BAY 59-3074 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 232
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/12/2018 1:48:05 PM
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Identificators

InChI InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
InChI Key LWUSZIVDPJPVBW-UHFFFAOYSA-N
Canonical SMILES C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
CAS 406205741
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Other Names 1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl ester;
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester;
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluorobutane-1-sulfonate;
BAY-59-3074

In Other Databases

Wikipedia BAY_59-3074
ChemSpider 8654468
ChEBI CHEBI:92339
PubChem 10479060
ChEMBL CHEMBL1354658