barium(2+); (2S)-2-[(2-nitrophenyl)sulfanylamino]-3-(4-sulfonatooxyphenyl)propanoate

Systemtic Name: barium(2+); (2S)-2-[(2-nitrophenyl)sulfanylamino]-3-(4-sulfonatooxyphenyl)propanoate Openeye Name: barium(2+); (2S)-2-[(2-nitrophenyl)sulfanylamino]-3-(4-sulfonatooxyphenyl)propanoate CAS Name: barium(2+); (2S)-2-[[(2-nitrophenyl)thio]amino]-3-(4-sulfonatooxyphenyl)propanoate IUPAC Name: barium(2+); (2S)-2-[(2-nitrophenyl)sulfanylamino]-3-(4-sulfonatooxyphenyl)propanoate Traditional Name: barium(2+); (2S)-2-[[(2-nitrophenyl)thio]amino]-3-(4-sulfatophenyl)propionate Formula: C15H12BaN2O8S2 MolecularWeight: 549.72138

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)[N+](=O)[O-])SNC(CC2=CC=C(C=C2)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

Isomeric SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])SN[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)[O-])C(=O)[O-].[Ba+2]

InChI

InChI=1S/C15H14N2O8S2.Ba/c18-15(19)12(16-26-14-4-2-1-3-13(14)17(20)21)9-10-5-7-11(8-6-10)25-27(22,23)24;/h1-8,12,16H,9H2,(H,18,19)(H,22,23,24);/q;+2/p-2/t12-;/m0./s1