[4-[3-(2-nitrophenyl)sulfanyl-2-oxidanyl-1-oxidanylidene-1-propoxy-propan-2-yl]phenyl] butanoate

Systemtic Name: [4-[3-(2-nitrophenyl)sulfanyl-2-oxidanyl-1-oxidanylidene-1-propoxy-propan-2-yl]phenyl] butanoate Openeye Name: [4-[1-hydroxy-1-[(2-nitrophenyl)sulfanylmethyl]-2-oxo-2-propoxy-ethyl]phenyl] butanoate CAS Name: butanoic acid [4-[2-hydroxy-3-[(2-nitrophenyl)thio]-1-oxo-1-propoxypropan-2-yl]phenyl] ester IUPAC Name: [4-[2-hydroxy-3-(2-nitrophenyl)sulfanyl-1-oxo-1-propoxypropan-2-yl]phenyl] butanoate Traditional Name: butyric acid [4-[1-hydroxy-2-keto-1-[[(2-nitrophenyl)thio]methyl]-2-propoxy-ethyl]phenyl] ester Formula: C22H25NO7S MolecularWeight: 447.5014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1=CC=C(C=C1)C(CSC2=CC=CC=C2[N+](=O)[O-])(C(=O)OCCC)O

Isomeric SMILES

CCCC(=O)OC1=CC=C(C=C1)C(CSC2=CC=CC=C2[N+](=O)[O-])(C(=O)OCCC)O

InChI

InChI=1S/C22H25NO7S/c1-3-7-20(24)30-17-12-10-16(11-13-17)22(26,21(25)29-14-4-2)15-31-19-9-6-5-8-18(19)23(27)28/h5-6,8-13,26H,3-4,7,14-15H2,1-2H3