barium(2+); 3-naphthalen-2-yloxycarbonylbenzenesulfonate; hydrate

Systemtic Name: barium(2+); 3-naphthalen-2-yloxycarbonylbenzenesulfonate; hydrate Openeye Name: barium(2+); 3-(2-naphthyloxycarbonyl)benzenesulfonate; hydrate CAS Name: barium(2+); 3-[2-naphthalenyloxy(oxo)methyl]benzenesulfonate; hydrate IUPAC Name: barium(2+); 3-naphthalen-2-yloxycarbonylbenzenesulfonate; hydrate Traditional Name: barium(2+); 3-(2-naphthoxycarbonyl)besylate; hydrate Formula: C34H24BaO11S2 MolecularWeight: 810.00476

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].O.[Ba+2]

Isomeric SMILES

C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)[O-].O.[Ba+2]

InChI

InChI=1S/2C17H12O5S.Ba.H2O/c2*18-17(14-6-3-7-16(11-14)23(19,20)21)22-15-9-8-12-4-1-2-5-13(12)10-15;;/h2*1-11H,(H,19,20,21);;1H2/q;;+2;/p-2