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

Systemtic Name: 2-[[3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoyl]-3-nitro-benzoic acid Openeye Name: 2-[(3-methyl-1,1-dioxo-thiolan-3-yl)carbamoyl]-3-nitro-benzoic acid CAS Name: 2-[[(3-methyl-1,1-dioxo-3-thiolanyl)amino]-oxomethyl]-3-nitrobenzoic acid IUPAC Name: 2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]-3-nitrobenzoic acid Traditional Name: 2-[(1,1-diketo-3-methyl-thiolan-3-yl)carbamoyl]-3-nitro-benzoic acid Formula: C13H14N2O7S MolecularWeight: 342.32446

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCS(=O)(=O)C1)NC(=O)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1(CCS(=O)(=O)C1)NC(=O)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H14N2O7S/c1-13(5-6-23(21,22)7-13)14-11(16)10-8(12(17)18)3-2-4-9(10)15(19)20/h2-4H,5-7H2,1H3,(H,14,16)(H,17,18)