2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylmethyl]-3-phenyl-propanoic acid

Systemtic Name: 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylmethyl]-3-phenyl-propanoic acid Openeye Name: 2-benzyl-3-[4-[2-(p-tolyl)ethynyl]phenyl]sulfonyl-propanoic acid CAS Name: 2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylmethyl]-3-phenylpropanoic acid IUPAC Name: 2-benzyl-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylpropanoic acid Traditional Name: 2-benzyl-3-[4-[2-(p-tolyl)ethynyl]phenyl]sulfonyl-propionic acid Formula: C25H22O4S MolecularWeight: 418.50478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)S(=O)(=O)CC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)S(=O)(=O)CC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C25H22O4S/c1-19-7-9-20(10-8-19)11-12-21-13-15-24(16-14-21)30(28,29)18-23(25(26)27)17-22-5-3-2-4-6-22/h2-10,13-16,23H,17-18H2,1H3,(H,26,27)