4-[4-(3-piperidin-1-ylpropoxy)phenyl]but-3-ynyl 4-methylbenzenesulfonate

Systemtic Name: 4-[4-(3-piperidin-1-ylpropoxy)phenyl]but-3-ynyl 4-methylbenzenesulfonate Openeye Name: 4-[4-[3-(1-piperidyl)propoxy]phenyl]but-3-ynyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 4-[4-[3-(1-piperidinyl)propoxy]phenyl]but-3-ynyl ester IUPAC Name: 4-[4-(3-piperidin-1-ylpropoxy)phenyl]but-3-ynyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 4-[4-(3-piperidinopropoxy)phenyl]but-3-ynyl ester Formula: C25H31NO4S MolecularWeight: 441.58294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC#CC2=CC=C(C=C2)OCCCN3CCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC#CC2=CC=C(C=C2)OCCCN3CCCCC3

InChI

InChI=1S/C25H31NO4S/c1-22-9-15-25(16-10-22)31(27,28)30-21-6-3-8-23-11-13-24(14-12-23)29-20-7-19-26-17-4-2-5-18-26/h9-16H,2,4-7,17-21H2,1H3