CHEBI:92339 - 4,4,4-trifluoro-1-butanesulfonic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4,4,4-trifluoro-1-butanesulfonic acid
ChEBI ID CHEBI:92339
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C18H13F6NO4S
Net Charge 0
Average Mass 453.357
Monoisotopic Mass 453.04695
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
InChIKey LWUSZIVDPJPVBW-UHFFFAOYSA-N
SMILES C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
ChEBI Ontology
Outgoing 4,4,4-trifluoro-1-butanesulfonic acid (CHEBI:92339) is a aromatic ether (CHEBI:35618)
Manual Xref Database
LSM-2414 LINCS
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