zinc; 4-methanoyl-3-methyl-benzenesulfonate; 4-methyl-3-(sulfomethyl)benzenesulfonic acid

Systemtic Name: zinc; 4-methanoyl-3-methyl-benzenesulfonate; 4-methyl-3-(sulfomethyl)benzenesulfonic acid Openeye Name: zinc; 4-formyl-3-methyl-benzenesulfonate; 4-methyl-3-(sulfomethyl)benzenesulfonic acid CAS Name: zinc; 4-formyl-3-methylbenzenesulfonate; 4-methyl-3-(sulfomethyl)benzenesulfonic acid IUPAC Name: zinc; 4-formyl-3-methylbenzenesulfonate; 4-methyl-3-(sulfomethyl)benzenesulfonic acid Traditional Name: zinc; 4-formyl-3-methyl-besylate; 4-methyl-3-(sulfomethyl)besylic acid Formula: C24H24O14S4Zn MolecularWeight: 730.10796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10O6S2.2C8H8O4S.Zn/c1-6-2-3-8(16(12,13)14)4-7(6)5-15(9,10)11;2*1-6-4-8(13(10,11)12)3-2-7(6)5-9;/h2-4H,5H2,1H3,(H,9,10,11)(H,12,13,14);2*2-5H,1H3,(H,10,11,12);/q;;;+2/p-2