3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-(2-ethoxyprop-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Formula: C21H23NO5S MolecularWeight: 401.47602

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-])C

InChI

InChI=1S/C21H23NO5S/c1-3-26-16(2)14-21-22(12-7-13-28(23,24)25)19-15-18(10-11-20(19)27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3