4-methylbenzenesulfonate; 2,3,4-trimethyl-5-nitro-1,3-thiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 2,3,4-trimethyl-5-nitro-1,3-thiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 2,3,4-trimethyl-5-nitro-thiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 2,3,4-trimethyl-5-nitrothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,4-trimethyl-5-nitro-1,3-thiazol-3-ium Traditional Name: 2,3,4-trimethyl-5-nitro-thiazol-3-ium tosylate Formula: C13H16N2O5S2 MolecularWeight: 344.40654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(SC(=[N+]1C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(SC(=[N+]1C)C)[N+](=O)[O-]

InChI

InChI=1S/C7H8O3S.C6H9N2O2S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-6(8(9)10)11-5(2)7(4)3/h2-5H,1H3,(H,8,9,10);1-3H3/q;+1/p-1