1-[1,1-bis(oxidanylidene)thiolan-3-yl]-3-tert-butyl-5-chloranyl-pyrazole-4-carboxylic acid

Systemtic Name: 1-[1,1-bis(oxidanylidene)thiolan-3-yl]-3-tert-butyl-5-chloranyl-pyrazole-4-carboxylic acid Openeye Name: 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid CAS Name: 3-tert-butyl-5-chloro-1-(1,1-dioxo-3-thiolanyl)-4-pyrazolecarboxylic acid IUPAC Name: 3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid Traditional Name: 3-tert-butyl-5-chloro-1-(1,1-diketothiolan-3-yl)pyrazole-4-carboxylic acid Formula: C12H17ClN2O4S MolecularWeight: 320.79238

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=C1C(=O)O)Cl)C2CCS(=O)(=O)C2

Isomeric SMILES

CC(C)(C)C1=NN(C(=C1C(=O)O)Cl)C2CCS(=O)(=O)C2

InChI

InChI=1S/C12H17ClN2O4S/c1-12(2,3)9-8(11(16)17)10(13)15(14-9)7-4-5-20(18,19)6-7/h7H,4-6H2,1-3H3,(H,16,17)