diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate

Systemtic Name: diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate Openeye Name: diethyl 2,12-bis(4-isobutylphenyl)-7-isocyano-2,12-dimethyl-7-(p-tolylsulfonyl)tridecanedioate CAS Name: 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioic acid diethyl ester IUPAC Name: diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate Traditional Name: 2,12-bis(4-isobutylphenyl)-7-isocyano-2,12-dimethyl-7-tosyl-brassylic acid diethyl ester Formula: C47H65NO6S MolecularWeight: 772.0871

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C47H65NO6S/c1-11-53-43(49)45(8,40-23-19-38(20-24-40)33-35(3)4)29-13-15-31-47(48-10,55(51,52)42-27-17-37(7)18-28-42)32-16-14-30-46(9,44(50)54-12-2)41-25-21-39(22-26-41)34-36(5)6/h17-28,35-36H,11-16,29-34H2,1-9H3