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

Systemtic Name: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1[NH+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-])OCC

Isomeric SMILES

CCC(=CC1[NH+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-])OCC

InChI

InChI=1S/C22H27NO5S/c1-3-19(27-4-2)16-22-23(13-8-14-29(24,25)26)20-15-18(11-12-21(20)28-22)17-9-6-5-7-10-17/h5-7,9-12,15-16,22H,3-4,8,13-14H2,1-2H3,(H,24,25,26)