calcium 2-(5-nitrooxypentanoyloxy)-5-oxidanyl-benzenesulfonate

Systemtic Name: calcium 2-(5-nitrooxypentanoyloxy)-5-oxidanyl-benzenesulfonate Openeye Name: calcium 5-hydroxy-2-(5-nitrooxypentanoyloxy)benzenesulfonate CAS Name: calcium 5-hydroxy-2-(5-nitrooxy-1-oxopentoxy)benzenesulfonate IUPAC Name: calcium 5-hydroxy-2-(5-nitrooxypentanoyloxy)benzenesulfonate Traditional Name: calcium 5-hydroxy-2-(5-nitrooxypentanoyloxy)besylate Formula: C22H24CaN2O18S2 MolecularWeight: 708.63656

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1O)S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].C1=CC(=C(C=C1O)S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC(=C(C=C1O)S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].C1=CC(=C(C=C1O)S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/2C11H13NO9S.Ca/c2*13-8-4-5-9(10(7-8)22(17,18)19)21-11(14)3-1-2-6-20-12(15)16;/h2*4-5,7,13H,1-3,6H2,(H,17,18,19);/q;;+2/p-2