[5,7-bis(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate

Systemtic Name: [5,7-bis(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate Openeye Name: [5,7-bis(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5,7-bis(4-nitrophenyl)-2-adamantyl] ester IUPAC Name: [5,7-bis(4-nitrophenyl)-2-adamantyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5,7-bis(4-nitrophenyl)-2-adamantyl] ester Formula: C29H28N2O7S MolecularWeight: 548.60682

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C3CC4(CC2CC(C3)(C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C3CC4(CC2CC(C3)(C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C29H28N2O7S/c1-19-2-12-26(13-3-19)39(36,37)38-27-20-14-28(22-4-8-24(9-5-22)30(32)33)15-21(27)17-29(16-20,18-28)23-6-10-25(11-7-23)31(34)35/h2-13,20-21,27H,14-18H2,1H3