4-phenylbutyl 3-azanyl-4-methyl-5-oxidanyl-benzenesulfonate

Systemtic Name: 4-phenylbutyl 3-azanyl-4-methyl-5-oxidanyl-benzenesulfonate Openeye Name: 4-phenylbutyl 3-amino-5-hydroxy-4-methyl-benzenesulfonate CAS Name: 3-amino-5-hydroxy-4-methylbenzenesulfonic acid 4-phenylbutyl ester IUPAC Name: 4-phenylbutyl 3-amino-5-hydroxy-4-methylbenzenesulfonate Traditional Name: 3-amino-5-hydroxy-4-methyl-benzenesulfonic acid 4-phenylbutyl ester Formula: C17H21NO4S MolecularWeight: 335.41794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1N)S(=O)(=O)OCCCCC2=CC=CC=C2)O

Isomeric SMILES

CC1=C(C=C(C=C1N)S(=O)(=O)OCCCCC2=CC=CC=C2)O

InChI

InChI=1S/C17H21NO4S/c1-13-16(18)11-15(12-17(13)19)23(20,21)22-10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,11-12,19H,5-6,9-10,18H2,1H3