benzenethiolate; (4-chlorophenyl)methyl-dideuterio-(4-nitrophenyl)carbonyl-azanium

Systemtic Name: benzenethiolate; (4-chlorophenyl)methyl-dideuterio-(4-nitrophenyl)carbonyl-azanium Openeye Name: benzenethiolate; (4-chlorophenyl)methyl-dideuterio-(4-nitrobenzoyl)ammonium CAS Name: benzenethiolate; (4-chlorophenyl)methyl-dideuterio-[(4-nitrophenyl)-oxomethyl]ammonium IUPAC Name: benzenethiolate; (4-chlorophenyl)methyl-dideuterio-(4-nitrobenzoyl)azanium Traditional Name: benzenethiolate; (4-chlorobenzyl)-dideuterio-(4-nitrobenzoyl)ammonium Formula: C20H17ClN2O3S MolecularWeight: 402.890904

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[S-].C1=CC(=CC=C1C[NH2+]C(=O)C2=CC=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

[2H][N+]([2H])(CC1=CC=C(C=C1)Cl)C(=O)C2=CC=C(C=C2)[N+](=O)[O-].C1=CC=C(C=C1)[S-]

InChI

InChI=1S/C14H11ClN2O3.C6H6S/c15-12-5-1-10(2-6-12)9-16-14(18)11-3-7-13(8-4-11)17(19)20;7-6-4-2-1-3-5-6/h1-8H,9H2,(H,16,18);1-5,7H/i/hD2