2,3-di(cyclopenta-1,3-dien-1-yl)benzenesulfonic acid; zirconium(4+); tetrachloride

Systemtic Name: 2,3-di(cyclopenta-1,3-dien-1-yl)benzenesulfonic acid; zirconium(4+); tetrachloride Openeye Name: 2,3-di(cyclopenta-1,3-dien-1-yl)benzenesulfonic acid; zirconium(4+); tetrachloride CAS Name: 2,3-bis(1-cyclopenta-1,3-dienyl)benzenesulfonic acid; zirconium(4+); tetrachloride IUPAC Name: 2,3-di(cyclopenta-1,3-dien-1-yl)benzenesulfonic acid; zirconium(4+); tetrachloride Traditional Name: 2,3-di(cyclopenta-1,3-dien-1-yl)besylic acid; zirconium(4+); tetrachloride Formula: C64H56Cl4O12S4Zr MolecularWeight: 1378.41824

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]

Isomeric SMILES

C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.C1C=CC=C1C2=C(C(=CC=C2)S(=O)(=O)O)C3=CC=CC3.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]

InChI

InChI=1S/4C16H14O3S.4ClH.Zr/c4*17-20(18,19)15-11-5-10-14(12-6-1-2-7-12)16(15)13-8-3-4-9-13;;;;;/h4*1-6,8,10-11H,7,9H2,(H,17,18,19);4*1H;/q;;;;;;;;+4/p-4