trizinc; 4-methanoyl-3-methyl-benzenesulfonate; 4-methylbenzenesulfonate; 4-methyl-3-(sulfonatomethyl)benzenesulfonate

Systemtic Name: trizinc; 4-methanoyl-3-methyl-benzenesulfonate; 4-methylbenzenesulfonate; 4-methyl-3-(sulfonatomethyl)benzenesulfonate Openeye Name: trizinc; 4-formyl-3-methyl-benzenesulfonate; 4-methylbenzenesulfonate; 4-methyl-3-(sulfonatomethyl)benzenesulfonate CAS Name: trizinc; 4-formyl-3-methylbenzenesulfonate; 4-methylbenzenesulfonate; 4-methyl-3-(sulfonatomethyl)benzenesulfonate IUPAC Name: trizinc; 4-formyl-3-methylbenzenesulfonate; 4-methylbenzenesulfonate; 4-methyl-3-(sulfonatomethyl)benzenesulfonate Traditional Name: trizinc; 4-formyl-3-methyl-besylate; 4-methyl-3-(sulfonatomethyl)besylate; tosylate Formula: C31H30O19S6Zn3 MolecularWeight: 1095.1755

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C=C(C=C1)S(=O)(=O)[O-])CS(=O)(=O)[O-].CC1=C(C=C(C=C1)S(=O)(=O)[O-])CS(=O)(=O)[O-].CC1=C(C=CC(=C1)S(=O)(=O)[O-])C=O.[Zn+2].[Zn+2].[Zn+2]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C=C(C=C1)S(=O)(=O)[O-])CS(=O)(=O)[O-].CC1=C(C=C(C=C1)S(=O)(=O)[O-])CS(=O)(=O)[O-].CC1=C(C=CC(=C1)S(=O)(=O)[O-])C=O.[Zn+2].[Zn+2].[Zn+2]

InChI

InChI=1S/2C8H10O6S2.C8H8O4S.C7H8O3S.3Zn/c2*1-6-2-3-8(16(12,13)14)4-7(6)5-15(9,10)11;1-6-4-8(13(10,11)12)3-2-7(6)5-9;1-6-2-4-7(5-3-6)11(8,9)10;;;/h2*2-4H,5H2,1H3,(H,9,10,11)(H,12,13,14);2-5H,1H3,(H,10,11,12);2-5H,1H3,(H,8,9,10);;;/q;;;;3*+2/p-6