(4-nitrophenyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: (4-nitrophenyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: (4-nitrophenyl) 3-(cyclohexylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(cyclohexylthio)methyl]-2-benzofurancarboxylic acid (4-nitrophenyl) ester IUPAC Name: (4-nitrophenyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(cyclohexylthio)methyl]coumarilic acid (4-nitrophenyl) ester Formula: C22H21NO5S MolecularWeight: 411.47084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H21NO5S/c24-22(27-16-12-10-15(11-13-16)23(25)26)21-19(14-29-17-6-2-1-3-7-17)18-8-4-5-9-20(18)28-21/h4-5,8-13,17H,1-3,6-7,14H2