[4-chloranyl-3-[(1-cyano-3-methyl-but-2-en-2-yl)amino]phenyl] hexadecane-1-sulfonate

Systemtic Name: [4-chloranyl-3-[(1-cyano-3-methyl-but-2-en-2-yl)amino]phenyl] hexadecane-1-sulfonate Openeye Name: [4-chloro-3-[[1-(cyanomethyl)-2-methyl-prop-1-enyl]amino]phenyl] hexadecane-1-sulfonate CAS Name: 1-hexadecanesulfonic acid IUPAC Name: [4-chloro-3-[(1-cyano-3-methylbut-2-en-2-yl)amino]phenyl] hexadecane-1-sulfonate Traditional Name: hexadecane-1-sulfonic acid [4-chloro-3-[[1-(cyanomethyl)-2-methyl-prop-1-enyl]amino]phenyl] ester Formula: C28H45ClN2O3S MolecularWeight: 525.1865

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H45ClN2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-35(32,33)34-25-18-19-26(29)28(23-25)31-27(20-21-30)24(2)3/h18-19,23,31H,4-17,20,22H2,1-3H3