[(3S,4S)-1-[5-iodanyl-6-(phenylmethyl)pyridin-2-yl]-4-methoxy-pyrrolidin-3-yl] 3-nitrobenzenesulfonate

Systemtic Name: [(3S,4S)-1-[5-iodanyl-6-(phenylmethyl)pyridin-2-yl]-4-methoxy-pyrrolidin-3-yl] 3-nitrobenzenesulfonate Openeye Name: [(3S,4S)-1-(6-benzyl-5-iodo-2-pyridyl)-4-methoxy-pyrrolidin-3-yl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [(3S,4S)-1-[5-iodo-6-(phenylmethyl)-2-pyridinyl]-4-methoxy-3-pyrrolidinyl] ester IUPAC Name: [(3S,4S)-1-(6-benzyl-5-iodopyridin-2-yl)-4-methoxypyrrolidin-3-yl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [(3S,4S)-1-(6-benzyl-5-iodo-2-pyridyl)-4-methoxy-pyrrolidin-3-yl] ester Formula: C23H22IN3O6S MolecularWeight: 595.40675

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Descriptors Computed from Structure

Canonical SMILES:

COC1CN(CC1OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C3=NC(=C(C=C3)I)CC4=CC=CC=C4

Isomeric SMILES

CO[C@H]1CN(C[C@@H]1OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C3=NC(=C(C=C3)I)CC4=CC=CC=C4

InChI

InChI=1S/C23H22IN3O6S/c1-32-21-14-26(23-11-10-19(24)20(25-23)12-16-6-3-2-4-7-16)15-22(21)33-34(30,31)18-9-5-8-17(13-18)27(28)29/h2-11,13,21-22H,12,14-15H2,1H3/t21-,22-/m0/s1