[(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] 4-methylbenzenesulfonate

Systemtic Name: [(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] 4-methylbenzenesulfonate Openeye Name: [(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] ester IUPAC Name: [(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1R,3S)-5-(4-nitrophenyl)-7-phenyl-2-adamantyl] ester Formula: C29H29NO5S MolecularWeight: 503.60926

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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=CC=C6

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2[C@@H]3CC4(C[C@H]2CC(C3)(C4)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6

InChI

InChI=1S/C29H29NO5S/c1-20-7-13-26(14-8-20)36(33,34)35-27-21-15-28(23-5-3-2-4-6-23)16-22(27)18-29(17-21,19-28)24-9-11-25(12-10-24)30(31)32/h2-14,21-22,27H,15-19H2,1H3/t21-,22+,27?,28?,29?