5-azanyl-4-oxidanyl-benzene-1,3-disulfonic acid; [3-(3-oxidanylidenebutanoylamino)phenyl]phosphonic acid

Systemtic Name: 5-azanyl-4-oxidanyl-benzene-1,3-disulfonic acid; [3-(3-oxidanylidenebutanoylamino)phenyl]phosphonic acid Openeye Name: 5-amino-4-hydroxy-benzene-1,3-disulfonic acid; [3-(3-oxobutanoylamino)phenyl]phosphonic acid CAS Name: 5-amino-4-hydroxybenzene-1,3-disulfonic acid; [3-(1,3-dioxobutylamino)phenyl]phosphonic acid IUPAC Name: 5-amino-4-hydroxybenzene-1,3-disulfonic acid; [3-(3-oxobutanoylamino)phenyl]phosphonic acid Traditional Name: [3-(acetoacetylamino)phenyl]phosphonic acid; 5-amino-4-hydroxy-benzene-1,3-disulfonic acid Formula: C16H19N2O12PS2 MolecularWeight: 526.432021

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)NC1=CC(=CC=C1)P(=O)(O)O.C1=C(C=C(C(=C1S(=O)(=O)O)O)N)S(=O)(=O)O

Isomeric SMILES

CC(=O)CC(=O)NC1=CC(=CC=C1)P(=O)(O)O.C1=C(C=C(C(=C1S(=O)(=O)O)O)N)S(=O)(=O)O

InChI

InChI=1S/C10H12NO5P.C6H7NO7S2/c1-7(12)5-10(13)11-8-3-2-4-9(6-8)17(14,15)16;7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h2-4,6H,5H2,1H3,(H,11,13)(H2,14,15,16);1-2,8H,7H2,(H,9,10,11)(H,12,13,14)