4-methyl-2-[6-(5-methyl-2-sulfo-phenyl)hexa-2,4-diynyl]benzenesulfonic acid

Systemtic Name: 4-methyl-2-[6-(5-methyl-2-sulfo-phenyl)hexa-2,4-diynyl]benzenesulfonic acid Openeye Name: 4-methyl-2-[6-(5-methyl-2-sulfo-phenyl)hexa-2,4-diynyl]benzenesulfonic acid CAS Name: 4-methyl-2-[6-(5-methyl-2-sulfophenyl)hexa-2,4-diynyl]benzenesulfonic acid IUPAC Name: 4-methyl-2-[6-(5-methyl-2-sulfophenyl)hexa-2,4-diynyl]benzenesulfonic acid Traditional Name: 4-methyl-2-[6-(5-methyl-2-sulfo-phenyl)hexa-2,4-diynyl]besylic acid Formula: C20H18O6S2 MolecularWeight: 418.48332

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)O)CC#CC#CCC2=C(C=CC(=C2)C)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)O)CC#CC#CCC2=C(C=CC(=C2)C)S(=O)(=O)O

InChI

InChI=1S/C20H18O6S2/c1-15-9-11-19(27(21,22)23)17(13-15)7-5-3-4-6-8-18-14-16(2)10-12-20(18)28(24,25)26/h9-14H,7-8H2,1-2H3,(H,21,22,23)(H,24,25,26)