4-[[3-[(3-bromophenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid

Systemtic Name: 4-[[3-[(3-bromophenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[1-[(3-bromophenyl)methylsulfanylmethyl]-2-hydroxy-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[3-[(3-bromophenyl)methylthio]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[3-[(3-bromophenyl)methylsulfanyl]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[1-[[(3-bromobenzyl)thio]methyl]-2-hydroxy-2-keto-ethyl]amino]-3-nitro-benzoic acid Formula: C17H15BrN2O6S MolecularWeight: 455.2798

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Br)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)Br)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H15BrN2O6S/c18-12-3-1-2-10(6-12)8-27-9-14(17(23)24)19-13-5-4-11(16(21)22)7-15(13)20(25)26/h1-7,14,19H,8-9H2,(H,21,22)(H,23,24)