[4-chloranyl-3-[[(E)-1,3-dicyano-1-isocyano-prop-1-en-2-yl]amino]phenyl] hexadecane-1-sulfonate

Systemtic Name: [4-chloranyl-3-[[(E)-1,3-dicyano-1-isocyano-prop-1-en-2-yl]amino]phenyl] hexadecane-1-sulfonate Openeye Name: [4-chloro-3-[[(E)-2-cyano-1-(cyanomethyl)-2-isocyano-vinyl]amino]phenyl] hexadecane-1-sulfonate CAS Name: 1-hexadecanesulfonic acid IUPAC Name: [4-chloro-3-[[(E)-1,3-dicyano-1-isocyanoprop-1-en-2-yl]amino]phenyl] hexadecane-1-sulfonate Traditional Name: hexadecane-1-sulfonic acid [4-chloro-3-[[(E)-2-cyano-1-(cyanomethyl)-2-isocyano-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)[N+]#[C-])CC#N

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)OC1=CC(=C(C=C1)Cl)N/C(=C(\C#N)/[N+]#[C-])/CC#N

InChI

InChI=1S/C28H39ClN4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-37(34,35)36-24-17-18-25(29)27(22-24)33-26(19-20-30)28(23-31)32-2/h17-18,22,33H,3-16,19,21H2,1H3/b28-26+