[(3S,4R,5S)-5-butyl-5-ethoxy-4-oxidanyl-2-oxidanylidene-oxolan-3-yl] 4-nitrobenzenesulfonate

Systemtic Name: [(3S,4R,5S)-5-butyl-5-ethoxy-4-oxidanyl-2-oxidanylidene-oxolan-3-yl] 4-nitrobenzenesulfonate Openeye Name: [(3S,4R,5S)-5-butyl-5-ethoxy-4-hydroxy-2-oxo-tetrahydrofuran-3-yl] 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid [(3S,4R,5S)-5-butyl-5-ethoxy-4-hydroxy-2-oxo-3-oxolanyl] ester IUPAC Name: [(3S,4R,5S)-5-butyl-5-ethoxy-4-hydroxy-2-oxooxolan-3-yl] 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid [(3S,4R,5S)-5-butyl-5-ethoxy-4-hydroxy-2-keto-tetrahydrofuran-3-yl] ester Formula: C16H21NO9S MolecularWeight: 403.40424

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(C(C(C(=O)O1)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])O)OCC

Isomeric SMILES

CCCC[C@]1([C@@H]([C@@H](C(=O)O1)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])O)OCC

InChI

InChI=1S/C16H21NO9S/c1-3-5-10-16(24-4-2)14(18)13(15(19)25-16)26-27(22,23)12-8-6-11(7-9-12)17(20)21/h6-9,13-14,18H,3-5,10H2,1-2H3/t13-,14+,16-/m0/s1