4-[[3-[(2-methylphenyl)methylsulfonyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid

Systemtic Name: 4-[[3-[(2-methylphenyl)methylsulfonyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[2-hydroxy-1-(o-tolylmethylsulfonylmethyl)-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[1-hydroxy-3-[(2-methylphenyl)methylsulfonyl]-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[1-hydroxy-3-[(2-methylphenyl)methylsulfonyl]-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[2-hydroxy-2-keto-1-[(2-methylbenzyl)sulfonylmethyl]ethyl]amino]-3-nitro-benzoic acid Formula: C18H18N2O8S MolecularWeight: 422.40912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CS(=O)(=O)CC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CS(=O)(=O)CC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O8S/c1-11-4-2-3-5-13(11)9-29(27,28)10-15(18(23)24)19-14-7-6-12(17(21)22)8-16(14)20(25)26/h2-8,15,19H,9-10H2,1H3,(H,21,22)(H,23,24)