[azanyl-[(E)-4-methoxy-4-oxidanylidene-but-2-enyl]sulfanyl-methylidene]azanium; 4-nitrobenzenesulfonate

Systemtic Name: [azanyl-[(E)-4-methoxy-4-oxidanylidene-but-2-enyl]sulfanyl-methylidene]azanium; 4-nitrobenzenesulfonate Openeye Name: [amino-[(E)-4-methoxy-4-oxo-but-2-enyl]sulfanyl-methylene]ammonium; 4-nitrobenzenesulfonate CAS Name: [amino-[[(E)-4-methoxy-4-oxobut-2-enyl]thio]methylidene]ammonium; 4-nitrobenzenesulfonate IUPAC Name: [amino-[(E)-4-methoxy-4-oxobut-2-enyl]sulfanylmethylidene]azanium; 4-nitrobenzenesulfonate Traditional Name: [amino-[[(E)-4-keto-4-methoxy-but-2-enyl]thio]methylene]ammonium; 4-nitrobesylate Formula: C12H15N3O7S2 MolecularWeight: 377.3934

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=CCSC(=[NH2+])N.C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

COC(=O)/C=C/CSC(=[NH2+])N.C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C6H10N2O2S.C6H5NO5S/c1-10-5(9)3-2-4-11-6(7)8;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h2-3H,4H2,1H3,(H3,7,8);1-4H,(H,10,11,12)/b3-2+;