4-(4-chlorophenyl)-2-ethynyl-3-methylsulfonyl-benzoic acid

Systemtic Name: 4-(4-chlorophenyl)-2-ethynyl-3-methylsulfonyl-benzoic acid Openeye Name: 4-(4-chlorophenyl)-2-ethynyl-3-methylsulfonyl-benzoic acid CAS Name: 4-(4-chlorophenyl)-2-ethynyl-3-methylsulfonylbenzoic acid IUPAC Name: 4-(4-chlorophenyl)-2-ethynyl-3-methylsulfonylbenzoic acid Traditional Name: 4-(4-chlorophenyl)-2-ethynyl-3-mesyl-benzoic acid Formula: C16H11ClO4S MolecularWeight: 334.77414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1C#C)C(=O)O)C2=CC=C(C=C2)Cl

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1C#C)C(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H11ClO4S/c1-3-12-14(16(18)19)9-8-13(15(12)22(2,20)21)10-4-6-11(17)7-5-10/h1,4-9H,2H3,(H,18,19)