calcium 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate hydrate

Systemtic Name: calcium 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-olate hydrate Openeye Name: calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate CAS Name: calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate IUPAC Name: calcium 1,1-dioxo-1,2-benzothiazol-3-olate hydrate Traditional Name: calcium 1,1-diketo-1,2-benzothiazol-3-olate hydrate Formula: C14H10CaN2O7S2 MolecularWeight: 422.4464

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]

InChI

InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2