4-chloranyl-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 4-chloranyl-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-aniline; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonylaniline; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonylaniline; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (4-chloro-2-mesyl-phenyl)-(2-imidazolin-1-ium-2-ylmethyl)amine; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C15H18ClN3O6S MolecularWeight: 403.83792

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)Cl)NCC2=NCC[NH2+]2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)Cl)NCC2=NCC[NH2+]2.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C11H14ClN3O2S.C4H4O4/c1-18(16,17)10-6-8(12)2-3-9(10)15-7-11-13-4-5-14-11;5-3(6)1-2-4(7)8/h2-3,6,15H,4-5,7H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+