4-[[3-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid

Systemtic Name: 4-[[3-[(2-chloranyl-6-fluoranyl-phenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[1-[(2-chloro-6-fluoro-phenyl)methylsulfanylmethyl]-2-hydroxy-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[3-[(2-chloro-6-fluorophenyl)methylthio]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-hydroxy-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[1-[[(2-chloro-6-fluoro-benzyl)thio]methyl]-2-hydroxy-2-keto-ethyl]amino]-3-nitro-benzoic acid Formula: C17H14ClFN2O6S MolecularWeight: 428.819263

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H14ClFN2O6S/c18-11-2-1-3-12(19)10(11)7-28-8-14(17(24)25)20-13-5-4-9(16(22)23)6-15(13)21(26)27/h1-6,14,20H,7-8H2,(H,22,23)(H,24,25)