disodium 5-(5-tert-butyl-3-oxidanylidene-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

Systemtic Name: disodium 5-(5-tert-butyl-3-oxidanylidene-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid Openeye Name: disodium 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid CAS Name: disodium 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid IUPAC Name: disodium 5-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid Traditional Name: disodium 5-(3-tert-butyl-5-keto-3-pyrazolin-1-yl)benzene-1,3-disulfonic acid Formula: C13H16N2Na2O7S2+2 MolecularWeight: 422.38488

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=O)N(N1)C2=CC(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]

Isomeric SMILES

CC(C)(C)C1=CC(=O)N(N1)C2=CC(=CC(=C2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]

InChI

InChI=1S/C13H16N2O7S2.2Na/c1-13(2,3)11-7-12(16)15(14-11)8-4-9(23(17,18)19)6-10(5-8)24(20,21)22;;/h4-7,14H,1-3H3,(H,17,18,19)(H,20,21,22);;/q;2*+1