5-[2-(6-methyl-3-oxidanyl-pyridin-1-ium-2-yl)ethyl]-2-oxidanyl-benzenesulfonate

Systemtic Name: 5-[2-(6-methyl-3-oxidanyl-pyridin-1-ium-2-yl)ethyl]-2-oxidanyl-benzenesulfonate Openeye Name: 2-hydroxy-5-[2-(3-hydroxy-6-methyl-pyridin-1-ium-2-yl)ethyl]benzenesulfonate CAS Name: 2-hydroxy-5-[2-(3-hydroxy-6-methyl-2-pyridin-1-iumyl)ethyl]benzenesulfonate IUPAC Name: 2-hydroxy-5-[2-(3-hydroxy-6-methylpyridin-1-ium-2-yl)ethyl]benzenesulfonate Traditional Name: 2-hydroxy-5-[2-(3-hydroxy-6-methyl-pyridin-1-ium-2-yl)ethyl]besylate Formula: C14H15NO5S MolecularWeight: 309.3376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C(=C(C=C1)O)CCC2=CC(=C(C=C2)O)S(=O)(=O)[O-]

Isomeric SMILES

CC1=[NH+]C(=C(C=C1)O)CCC2=CC(=C(C=C2)O)S(=O)(=O)[O-]

InChI

InChI=1S/C14H15NO5S/c1-9-2-6-12(16)11(15-9)5-3-10-4-7-13(17)14(8-10)21(18,19)20/h2,4,6-8,16-17H,3,5H2,1H3,(H,18,19,20)