sodium 3-(6-methoxy-2-methyl-5-sulfonatooxy-1-benzofuran-3-yl)propanoate

Systemtic Name: sodium 3-(6-methoxy-2-methyl-5-sulfonatooxy-1-benzofuran-3-yl)propanoate Openeye Name: sodium 3-(6-methoxy-2-methyl-5-sulfonatooxy-benzofuran-3-yl)propanoate CAS Name: sodium 3-(6-methoxy-2-methyl-5-sulfonatooxy-3-benzofuranyl)propanoate IUPAC Name: sodium 3-(6-methoxy-2-methyl-5-sulfonatooxy-1-benzofuran-3-yl)propanoate Traditional Name: sodium 3-(6-methoxy-2-methyl-5-sulfato-benzofuran-3-yl)propionate Formula: C13H12NaO8S- MolecularWeight: 351.28435

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC(=C(C=C2O1)OC)OS(=O)(=O)[O-])CCC(=O)[O-].[Na+]

Isomeric SMILES

CC1=C(C2=CC(=C(C=C2O1)OC)OS(=O)(=O)[O-])CCC(=O)[O-].[Na+]

InChI

InChI=1S/C13H14O8S.Na/c1-7-8(3-4-13(14)15)9-5-12(21-22(16,17)18)11(19-2)6-10(9)20-7;/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17,18);/q;+1/p-2