[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-cyano-5-propyl-phenyl] tris(fluoranyl)methanesulfonate

Systemtic Name: [3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4-cyano-5-propyl-phenyl] tris(fluoranyl)methanesulfonate Openeye Name: [3-(2-amino-2-oxo-ethyl)sulfanyl-4-cyano-5-propyl-phenyl] trifluoromethanesulfonate CAS Name: trifluoromethanesulfonic acid [3-[(2-amino-2-oxoethyl)thio]-4-cyano-5-propylphenyl] ester IUPAC Name: [3-(2-amino-2-oxoethyl)sulfanyl-4-cyano-5-propylphenyl] trifluoromethanesulfonate Traditional Name: trifluoromethanesulfonic acid [3-[(2-amino-2-keto-ethyl)thio]-4-cyano-5-propyl-phenyl] ester Formula: C13H13F3N2O4S2 MolecularWeight: 382.37853

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=CC(=C1C#N)SCC(=O)N)OS(=O)(=O)C(F)(F)F

Isomeric SMILES

CCCC1=CC(=CC(=C1C#N)SCC(=O)N)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C13H13F3N2O4S2/c1-2-3-8-4-9(22-24(20,21)13(14,15)16)5-11(10(8)6-17)23-7-12(18)19/h4-5H,2-3,7H2,1H3,(H2,18,19)