3-[(4-cyanophenyl)methylsulfonyl]benzoic acid

Systemtic Name: 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid Openeye Name: 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid CAS Name: 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid IUPAC Name: 3-[(4-cyanophenyl)methylsulfonyl]benzoic acid Traditional Name: 3-(4-cyanobenzyl)sulfonylbenzoic acid Formula: C15H11NO4S MolecularWeight: 301.31714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)CC2=CC=C(C=C2)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)CC2=CC=C(C=C2)C#N)C(=O)O

InChI

InChI=1S/C15H11NO4S/c16-9-11-4-6-12(7-5-11)10-21(19,20)14-3-1-2-13(8-14)15(17)18/h1-8H,10H2,(H,17,18)