[2-(1,3-benzoxazol-2-yl)-4-nitro-phenyl] propane-1-sulfonate

Systemtic Name: [2-(1,3-benzoxazol-2-yl)-4-nitro-phenyl] propane-1-sulfonate Openeye Name: [2-(1,3-benzoxazol-2-yl)-4-nitro-phenyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-(1,3-benzoxazol-2-yl)-4-nitrophenyl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [2-(1,3-benzoxazol-2-yl)-4-nitro-phenyl] ester Formula: C16H14N2O6S MolecularWeight: 362.35716

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])C2=NC3=CC=CC=C3O2

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])C2=NC3=CC=CC=C3O2

InChI

InChI=1S/C16H14N2O6S/c1-2-9-25(21,22)24-14-8-7-11(18(19)20)10-12(14)16-17-13-5-3-4-6-15(13)23-16/h3-8,10H,2,9H2,1H3