disodium 5-(2-bromanylpropyl)-1,3-benzodioxole-2,2-dicarboxylate

Systemtic Name: disodium 5-(2-bromanylpropyl)-1,3-benzodioxole-2,2-dicarboxylate Openeye Name: disodium 5-(2-bromopropyl)-1,3-benzodioxole-2,2-dicarboxylate CAS Name: disodium 5-(2-bromopropyl)-1,3-benzodioxole-2,2-dicarboxylate IUPAC Name: disodium 5-(2-bromopropyl)-1,3-benzodioxole-2,2-dicarboxylate Traditional Name: disodium 5-(2-bromopropyl)-1,3-benzodioxole-2,2-dicarboxylate Formula: C12H9BrNa2O6 MolecularWeight: 375.0798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])Br.[Na+].[Na+]

Isomeric SMILES

CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])Br.[Na+].[Na+]

InChI

InChI=1S/C12H11BrO6.2Na/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17;;/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2