aniline; 5-methyl-2-[(4-methyl-2-sulfo-phenyl)disulfanyl]benzenesulfonic acid

Systemtic Name: aniline; 5-methyl-2-[(4-methyl-2-sulfo-phenyl)disulfanyl]benzenesulfonic acid Openeye Name: aniline; 5-methyl-2-[(4-methyl-2-sulfo-phenyl)disulfanyl]benzenesulfonic acid CAS Name: aniline; 5-methyl-2-[(4-methyl-2-sulfophenyl)disulfanyl]benzenesulfonic acid IUPAC Name: aniline; 5-methyl-2-[(4-methyl-2-sulfophenyl)disulfanyl]benzenesulfonic acid Traditional Name: 5-methyl-2-[(4-methyl-2-sulfo-phenyl)disulfanyl]besylic acid; phenylamine Formula: C26H28N2O6S4 MolecularWeight: 592.77032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)S(=O)(=O)O)S(=O)(=O)O.C1=CC=C(C=C1)N.C1=CC=C(C=C1)N

Isomeric SMILES

CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)S(=O)(=O)O)S(=O)(=O)O.C1=CC=C(C=C1)N.C1=CC=C(C=C1)N

InChI

InChI=1S/C14H14O6S4.2C6H7N/c1-9-3-5-11(13(7-9)23(15,16)17)21-22-12-6-4-10(2)8-14(12)24(18,19)20;2*7-6-4-2-1-3-5-6/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20);2*1-5H,7H2