4-[[3-[(3-fluorophenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid

Systemtic Name: 4-[[3-[(3-fluorophenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid Openeye Name: 4-[[1-[(3-fluorophenyl)methylsulfanylmethyl]-2-hydroxy-2-oxo-ethyl]amino]-3,5-dinitro-benzoic acid CAS Name: 4-[[3-[(3-fluorophenyl)methylthio]-1-hydroxy-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid IUPAC Name: 4-[[3-[(3-fluorophenyl)methylsulfanyl]-1-hydroxy-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid Traditional Name: 4-[[1-[[(3-fluorobenzyl)thio]methyl]-2-hydroxy-2-keto-ethyl]amino]-3,5-dinitro-benzoic acid Formula: C17H14FN3O8S MolecularWeight: 439.371763

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)F)CSCC(C(=O)O)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)F)CSCC(C(=O)O)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H14FN3O8S/c18-11-3-1-2-9(4-11)7-30-8-12(17(24)25)19-15-13(20(26)27)5-10(16(22)23)6-14(15)21(28)29/h1-6,12,19H,7-8H2,(H,22,23)(H,24,25)