calcium 1,2-benzoxazol-3-ylmethanesulfonate

Systemtic Name: calcium 1,2-benzoxazol-3-ylmethanesulfonate Openeye Name: calcium 1,2-benzoxazol-3-ylmethanesulfonate CAS Name: calcium 1,2-benzoxazol-3-ylmethanesulfonate IUPAC Name: calcium 1,2-benzoxazol-3-ylmethanesulfonate Traditional Name: calcium indoxazen-3-ylmethanesulfonate Formula: C16H12CaN2O8S2 MolecularWeight: 464.48308

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)[O-].C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C8H7NO4S.Ca/c2*10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h2*1-4H,5H2,(H,10,11,12);/q;;+2/p-2