5-oxidanyl-4-[3-oxidanylidene-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid

Systemtic Name: 5-oxidanyl-4-[3-oxidanylidene-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid Openeye Name: 4-(5-benzyl-3-oxo-1H-pyrazol-2-yl)-5-hydroxy-benzene-1,3-disulfonic acid CAS Name: 5-hydroxy-4-[3-oxo-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid IUPAC Name: 4-(5-benzyl-3-oxo-1H-pyrazol-2-yl)-5-hydroxybenzene-1,3-disulfonic acid Traditional Name: 4-(3-benzyl-5-keto-3-pyrazolin-1-yl)-5-hydroxy-benzene-1,3-disulfonic acid Formula: C16H14N2O8S2 MolecularWeight: 426.42096

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=CC(=O)N(N2)C3=C(C=C(C=C3O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=CC(=O)N(N2)C3=C(C=C(C=C3O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H14N2O8S2/c19-13-8-12(27(21,22)23)9-14(28(24,25)26)16(13)18-15(20)7-11(17-18)6-10-4-2-1-3-5-10/h1-5,7-9,17,19H,6H2,(H,21,22,23)(H,24,25,26)