[4-chloranyl-3-(1,1,3-tricyanoprop-1-en-2-ylamino)phenyl] hexadecane-1-sulfonate

Systemtic Name: [4-chloranyl-3-(1,1,3-tricyanoprop-1-en-2-ylamino)phenyl] hexadecane-1-sulfonate Openeye Name: [4-chloro-3-[[2,2-dicyano-1-(cyanomethyl)vinyl]amino]phenyl] hexadecane-1-sulfonate CAS Name: 1-hexadecanesulfonic acid IUPAC Name: [4-chloro-3-(1,1,3-tricyanoprop-1-en-2-ylamino)phenyl] hexadecane-1-sulfonate Traditional Name: hexadecane-1-sulfonic acid [4-chloro-3-[[2,2-dicyano-1-(cyanomethyl)vinyl]amino]phenyl] ester Formula: C28H39ClN4O3S MolecularWeight: 547.15226

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)OC1=CC(=C(C=C1)Cl)NC(=C(C#N)C#N)CC#N

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)OC1=CC(=C(C=C1)Cl)NC(=C(C#N)C#N)CC#N

InChI

InChI=1S/C28H39ClN4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(34,35)36-25-16-17-26(29)28(21-25)33-27(18-19-30)24(22-31)23-32/h16-17,21,33H,2-15,18,20H2,1H3