benzenesulfonic acid; ethyl 9-(2-ethoxy-2-oxidanylidene-ethyl)-3-oxidanyl-9-azabicyclo[3.3.1]nonane-7-carboxylate

Systemtic Name: benzenesulfonic acid; ethyl 9-(2-ethoxy-2-oxidanylidene-ethyl)-3-oxidanyl-9-azabicyclo[3.3.1]nonane-7-carboxylate Openeye Name: benzenesulfonic acid; ethyl 9-(2-ethoxy-2-oxo-ethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-7-carboxylate CAS Name: benzenesulfonic acid; 9-(2-ethoxy-2-oxoethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-7-carboxylic acid ethyl ester IUPAC Name: benzenesulfonic acid; ethyl 9-(2-ethoxy-2-oxoethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-7-carboxylate Traditional Name: besylic acid; 9-(2-ethoxy-2-keto-ethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-7-carboxylic acid ethyl ester Formula: C21H31NO8S MolecularWeight: 457.53774

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2CC(CC1CC(C2)O)C(=O)OCC.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCOC(=O)CN1C2CC(CC1CC(C2)O)C(=O)OCC.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C15H25NO5.C6H6O3S/c1-3-20-14(18)9-16-11-5-10(15(19)21-4-2)6-12(16)8-13(17)7-11;7-10(8,9)6-4-2-1-3-5-6/h10-13,17H,3-9H2,1-2H3;1-5H,(H,7,8,9)