diethyl 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-tridecanedioate

Systemtic Name: diethyl 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-tridecanedioate Openeye Name: diethyl 7-isocyano-2,12-dimethyl-2,12-bis(p-tolyl)-7-(p-tolylsulfonyl)tridecanedioate CAS Name: 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid diethyl ester IUPAC Name: diethyl 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioate Traditional Name: 7-isocyano-2,12-dimethyl-2,12-bis(p-tolyl)-7-tosyl-brassylic acid diethyl ester Formula: C41H53NO6S MolecularWeight: 687.92762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)(CCCCC(CCCCC(C)(C1=CC=C(C=C1)C)C(=O)OCC)([N+]#[C-])S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)C(C)(CCCCC(CCCCC(C)(C1=CC=C(C=C1)C)C(=O)OCC)([N+]#[C-])S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C

InChI

InChI=1S/C41H53NO6S/c1-9-47-37(43)39(6,34-21-15-31(3)16-22-34)27-11-13-29-41(42-8,49(45,46)36-25-19-33(5)20-26-36)30-14-12-28-40(7,38(44)48-10-2)35-23-17-32(4)18-24-35/h15-26H,9-14,27-30H2,1-7H3