propyl 4-methyl-3-propoxy-benzenesulfonate

Systemtic Name: propyl 4-methyl-3-propoxy-benzenesulfonate Openeye Name: propyl 4-methyl-3-propoxy-benzenesulfonate CAS Name: 4-methyl-3-propoxybenzenesulfonic acid propyl ester IUPAC Name: propyl 4-methyl-3-propoxybenzenesulfonate Traditional Name: 4-methyl-3-propoxy-benzenesulfonic acid propyl ester Formula: C13H20O4S MolecularWeight: 272.3605

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=CC(=C1)S(=O)(=O)OCCC)C

Isomeric SMILES

CCCOC1=C(C=CC(=C1)S(=O)(=O)OCCC)C

InChI

InChI=1S/C13H20O4S/c1-4-8-16-13-10-12(7-6-11(13)3)18(14,15)17-9-5-2/h6-7,10H,4-5,8-9H2,1-3H3