4-bromanylbenzenethiolate; 1-[1-(4-nitrophenyl)carbonylpyridin-1-ium-4-yl]ethanone

Systemtic Name: 4-bromanylbenzenethiolate; 1-[1-(4-nitrophenyl)carbonylpyridin-1-ium-4-yl]ethanone Openeye Name: 4-bromobenzenethiolate; 1-[1-(4-nitrobenzoyl)pyridin-1-ium-4-yl]ethanone CAS Name: 4-bromobenzenethiolate; 1-[1-[(4-nitrophenyl)-oxomethyl]-4-pyridin-1-iumyl]ethanone IUPAC Name: 4-bromobenzenethiolate; 1-[1-(4-nitrobenzoyl)pyridin-1-ium-4-yl]ethanone Traditional Name: 4-bromobenzenethiolate; 1-[1-(4-nitrobenzoyl)pyridin-1-ium-4-yl]ethanone Formula: C20H15BrN2O4S MolecularWeight: 459.3131

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=[N+](C=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-].C1=CC(=CC=C1[S-])Br

Isomeric SMILES

CC(=O)C1=CC=[N+](C=C1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-].C1=CC(=CC=C1[S-])Br

InChI

InChI=1S/C14H11N2O4.C6H5BrS/c1-10(17)11-6-8-15(9-7-11)14(18)12-2-4-13(5-3-12)16(19)20;7-5-1-3-6(8)4-2-5/h2-9H,1H3;1-4,8H/q+1;/p-1