sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-1-benzofuran-5-yl] sulfate

Systemtic Name: sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-1-benzofuran-5-yl] sulfate Openeye Name: sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-benzofuran-5-yl] sulfate CAS Name: sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-5-benzofuranyl] sulfate IUPAC Name: sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-1-benzofuran-5-yl] sulfate Traditional Name: sodium [3-(2-carboxyethyl)-6-methoxy-2-methyl-benzofuran-5-yl] sulfate Formula: C13H13NaO8S MolecularWeight: 352.29229

Click to see the large picture

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-1