2-[[4-(3-oxidanylidenebutanoylamino)phenyl]carbonylamino]benzene-1,4-disulfonic acid

Systemtic Name: 2-[[4-(3-oxidanylidenebutanoylamino)phenyl]carbonylamino]benzene-1,4-disulfonic acid Openeye Name: 2-[[4-(3-oxobutanoylamino)benzoyl]amino]benzene-1,4-disulfonic acid CAS Name: 2-[[[4-(1,3-dioxobutylamino)phenyl]-oxomethyl]amino]benzene-1,4-disulfonic acid IUPAC Name: 2-[[4-(3-oxobutanoylamino)benzoyl]amino]benzene-1,4-disulfonic acid Traditional Name: 2-[[4-(acetoacetylamino)benzoyl]amino]benzene-1,4-disulfonic acid Formula: C17H16N2O9S2 MolecularWeight: 456.44694

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC(=O)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C17H16N2O9S2/c1-10(20)8-16(21)18-12-4-2-11(3-5-12)17(22)19-14-9-13(29(23,24)25)6-7-15(14)30(26,27)28/h2-7,9H,8H2,1H3,(H,18,21)(H,19,22)(H,23,24,25)(H,26,27,28)