iodanylbenzene; (4-nitrophenyl) octane-1-sulfonate

Systemtic Name: iodanylbenzene; (4-nitrophenyl) octane-1-sulfonate Openeye Name: iodobenzene; (4-nitrophenyl) octane-1-sulfonate CAS Name: iodobenzene; 1-octanesulfonic acid IUPAC Name: iodobenzene; (4-nitrophenyl) octane-1-sulfonate Traditional Name: iodobenzene; octane-1-sulfonic acid (4-nitrophenyl) ester Formula: C20H26INO5S MolecularWeight: 519.39361

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)OC1=CC=C(C=C1)[N+](=O)[O-].C1=CC=C(C=C1)I

Isomeric SMILES

CCCCCCCCS(=O)(=O)OC1=CC=C(C=C1)[N+](=O)[O-].C1=CC=C(C=C1)I

InChI

InChI=1S/C14H21NO5S.C6H5I/c1-2-3-4-5-6-7-12-21(18,19)20-14-10-8-13(9-11-14)15(16)17;7-6-4-2-1-3-5-6/h8-11H,2-7,12H2,1H3;1-5H