[3-(3-methyl-2-nitro-phenoxy)phenyl] pentane-1-sulfonate

Systemtic Name: [3-(3-methyl-2-nitro-phenoxy)phenyl] pentane-1-sulfonate Openeye Name: [3-(3-methyl-2-nitro-phenoxy)phenyl] pentane-1-sulfonate CAS Name: 1-pentanesulfonic acid IUPAC Name: [3-(3-methyl-2-nitrophenoxy)phenyl] pentane-1-sulfonate Traditional Name: pentane-1-sulfonic acid [3-(3-methyl-2-nitro-phenoxy)phenyl] ester Formula: C18H21NO6S MolecularWeight: 379.42744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=CC=CC(=C2[N+](=O)[O-])C

Isomeric SMILES

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=CC=CC(=C2[N+](=O)[O-])C

InChI

InChI=1S/C18H21NO6S/c1-3-4-5-12-26(22,23)25-16-10-7-9-15(13-16)24-17-11-6-8-14(2)18(17)19(20)21/h6-11,13H,3-5,12H2,1-2H3