benzenethiolate; 2,3-dihydro-1-benzofuran-7-yloxycarbonyl(trimethyl)azanium

Systemtic Name: benzenethiolate; 2,3-dihydro-1-benzofuran-7-yloxycarbonyl(trimethyl)azanium Openeye Name: benzenethiolate; 2,3-dihydrobenzofuran-7-yloxycarbonyl(trimethyl)ammonium CAS Name: benzenethiolate; [2,3-dihydrobenzofuran-7-yloxy(oxo)methyl]-trimethylammonium IUPAC Name: benzenethiolate; 2,3-dihydro-1-benzofuran-7-yloxycarbonyl(trimethyl)azanium Traditional Name: benzenethiolate; coumaran-7-yloxycarbonyl(trimethyl)ammonium Formula: C18H21NO3S MolecularWeight: 331.42924

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)C(=O)OC1=CC=CC2=C1OCC2.C1=CC=C(C=C1)[S-]

Isomeric SMILES

C[N+](C)(C)C(=O)OC1=CC=CC2=C1OCC2.C1=CC=C(C=C1)[S-]

InChI

InChI=1S/C12H16NO3.C6H6S/c1-13(2,3)12(14)16-10-6-4-5-9-7-8-15-11(9)10;7-6-4-2-1-3-5-6/h4-6H,7-8H2,1-3H3;1-5,7H/q+1;/p-1