3-iodanyl-2-methyl-5,6-bis(oxidanyl)-2,3-dihydroisoindol-2-ium-1-one; 7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-iodanyl-2-methyl-5,6-bis(oxidanyl)-2,3-dihydroisoindol-2-ium-1-one; 7-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 5,6-dihydroxy-3-iodo-2-methyl-isoindolin-2-ium-1-one; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 5,6-dihydroxy-3-iodo-2-methyl-2,3-dihydroisoindol-2-ium-1-one; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 5,6-dihydroxy-3-iodo-2-methyl-2,3-dihydroisoindol-2-ium-1-one; 7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 5,6-dihydroxy-3-iodo-2-methyl-isoindolin-2-ium-1-one; 8-keto-7-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C17H17IN2O6S MolecularWeight: 504.29615

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C2N(C1=O)C(=CCS2)C(=O)[O-].C[NH+]1C(C2=CC(=C(C=C2C1=O)O)O)I

Isomeric SMILES

CC1C2N(C1=O)C(=CCS2)C(=O)[O-].C[NH+]1C(C2=CC(=C(C=C2C1=O)O)O)I

InChI

InChI=1S/C9H8INO3.C8H9NO3S/c1-11-8(10)4-2-6(12)7(13)3-5(4)9(11)14;1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h2-3,8,12-13H,1H3;2,4,7H,3H2,1H3,(H,11,12)