5-[[1,1-bis(oxidanylidene)thiolan-3-yl]-methyl-amino]-2-nitro-benzoic acid

Systemtic Name: 5-[[1,1-bis(oxidanylidene)thiolan-3-yl]-methyl-amino]-2-nitro-benzoic acid Openeye Name: 5-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-nitro-benzoic acid CAS Name: 5-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-nitrobenzoic acid IUPAC Name: 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-nitrobenzoic acid Traditional Name: 5-[(1,1-diketothiolan-3-yl)-methyl-amino]-2-nitro-benzoic acid Formula: C12H14N2O6S MolecularWeight: 314.31436

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCS(=O)(=O)C1)C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CN(C1CCS(=O)(=O)C1)C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C12H14N2O6S/c1-13(9-4-5-21(19,20)7-9)8-2-3-11(14(17)18)10(6-8)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)