7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-tridecanedioic acid

Systemtic Name: 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyl-tridecanedioic acid Openeye Name: 7-isocyano-2,12-dimethyl-2,12-bis(p-tolyl)-7-(p-tolylsulfonyl)tridecanedioic acid CAS Name: 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid IUPAC Name: 7-isocyano-2,12-dimethyl-2,12-bis(4-methylphenyl)-7-(4-methylphenyl)sulfonyltridecanedioic acid Traditional Name: 7-isocyano-2,12-dimethyl-2,12-bis(p-tolyl)-7-tosyl-brassylic acid Formula: C37H45NO6S MolecularWeight: 631.8213

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C)(CCCCC(CCCCC(C)(C2=CC=C(C=C2)C)C(=O)O)([N+]#[C-])S(=O)(=O)C3=CC=C(C=C3)C)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(C)(CCCCC(CCCCC(C)(C2=CC=C(C=C2)C)C(=O)O)([N+]#[C-])S(=O)(=O)C3=CC=C(C=C3)C)C(=O)O

InChI

InChI=1S/C37H45NO6S/c1-27-11-17-30(18-12-27)35(4,33(39)40)23-7-9-25-37(38-6,45(43,44)32-21-15-29(3)16-22-32)26-10-8-24-36(5,34(41)42)31-19-13-28(2)14-20-31/h11-22H,7-10,23-26H2,1-5H3,(H,39,40)(H,41,42)