sodium 4-[[3-(3,4-dimethylphenyl)-5-sulfanylidene-1,2-dithiol-4-yl]methyl]benzenesulfonic acid

Systemtic Name: sodium 4-[[3-(3,4-dimethylphenyl)-5-sulfanylidene-1,2-dithiol-4-yl]methyl]benzenesulfonic acid Openeye Name: sodium 4-[[3-(3,4-dimethylphenyl)-5-thioxo-dithiol-4-yl]methyl]benzenesulfonic acid CAS Name: sodium 4-[[3-(3,4-dimethylphenyl)-5-sulfanylidene-4-dithiolyl]methyl]benzenesulfonic acid IUPAC Name: sodium 4-[[3-(3,4-dimethylphenyl)-5-sulfanylidenedithiol-4-yl]methyl]benzenesulfonic acid Traditional Name: sodium 4-[[3-(3,4-dimethylphenyl)-5-thioxo-dithiol-4-yl]methyl]besylic acid Formula: C18H16NaO3S4+ MolecularWeight: 431.56761

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=C(C(=S)SS2)CC3=CC=C(C=C3)S(=O)(=O)O)C.[Na+]

Isomeric SMILES

CC1=C(C=C(C=C1)C2=C(C(=S)SS2)CC3=CC=C(C=C3)S(=O)(=O)O)C.[Na+]

InChI

InChI=1S/C18H16O3S4.Na/c1-11-3-6-14(9-12(11)2)17-16(18(22)24-23-17)10-13-4-7-15(8-5-13)25(19,20)21;/h3-9H,10H2,1-2H3,(H,19,20,21);/q;+1