sodium [6-butanoyl-4,5-bis(oxidanyl)-7,8-bis(oxidanylidene)naphthalen-2-yl] sulfate

Systemtic Name: sodium [6-butanoyl-4,5-bis(oxidanyl)-7,8-bis(oxidanylidene)naphthalen-2-yl] sulfate Openeye Name: sodium (6-butanoyl-4,5-dihydroxy-7,8-dioxo-2-naphthyl) sulfate CAS Name: sodium [4,5-dihydroxy-7,8-dioxo-6-(1-oxobutyl)-2-naphthalenyl] sulfate IUPAC Name: sodium (6-butanoyl-4,5-dihydroxy-7,8-dioxonaphthalen-2-yl) sulfate Traditional Name: sodium (6-butyryl-4,5-dihydroxy-7,8-diketo-2-naphthyl) sulfate Formula: C14H11NaO9S MolecularWeight: 378.28651

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=C(C2=C(C=C(C=C2C(=O)C1=O)OS(=O)(=O)[O-])O)O.[Na+]

Isomeric SMILES

CCCC(=O)C1=C(C2=C(C=C(C=C2C(=O)C1=O)OS(=O)(=O)[O-])O)O.[Na+]

InChI

InChI=1S/C14H12O9S.Na/c1-2-3-8(15)11-13(18)10-7(12(17)14(11)19)4-6(5-9(10)16)23-24(20,21)22;/h4-5,16,18H,2-3H2,1H3,(H,20,21,22);/q;+1/p-1