(3-cyano-3-oxidanyl-propyl) 4-methylbenzenesulfonate

Systemtic Name: (3-cyano-3-oxidanyl-propyl) 4-methylbenzenesulfonate Openeye Name: (3-cyano-3-hydroxy-propyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (3-cyano-3-hydroxypropyl) ester IUPAC Name: (3-cyano-3-hydroxypropyl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (3-cyano-3-hydroxy-propyl) ester Formula: C11H13NO4S MolecularWeight: 255.29022

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C#N)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C#N)O

InChI

InChI=1S/C11H13NO4S/c1-9-2-4-11(5-3-9)17(14,15)16-7-6-10(13)8-12/h2-5,10,13H,6-7H2,1H3