[2-[(4-chlorophenyl)sulfanylmethyl]-3-ethoxycarbonyl-5-oxidanyl-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride

Systemtic Name: [2-[(4-chlorophenyl)sulfanylmethyl]-3-ethoxycarbonyl-5-oxidanyl-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride Openeye Name: [2-[(4-chlorophenyl)sulfanylmethyl]-3-ethoxycarbonyl-5-hydroxy-benzofuran-4-yl]methyl-dimethyl-ammonium chloride CAS Name: [2-[[(4-chlorophenyl)thio]methyl]-3-ethoxycarbonyl-5-hydroxy-4-benzofuranyl]methyl-dimethylammonium chloride IUPAC Name: [2-[(4-chlorophenyl)sulfanylmethyl]-3-ethoxycarbonyl-5-hydroxy-1-benzofuran-4-yl]methyl-dimethylazanium chloride Traditional Name: [3-carbethoxy-2-[[(4-chlorophenyl)thio]methyl]-5-hydroxy-benzofuran-4-yl]methyl-dimethyl-ammonium chloride Formula: C21H23Cl2NO4S MolecularWeight: 456.38262

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)CSC3=CC=C(C=C3)Cl.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)CSC3=CC=C(C=C3)Cl.[Cl-]

InChI

InChI=1S/C21H22ClNO4S.ClH/c1-4-26-21(25)20-18(12-28-14-7-5-13(22)6-8-14)27-17-10-9-16(24)15(19(17)20)11-23(2)3;/h5-10,24H,4,11-12H2,1-3H3;1H