(3-oxidanylidenecyclohexen-1-yl) 2-chloranyl-4-methylsulfonyl-3-[(1-pentyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]benzoate

Systemtic Name: (3-oxidanylidenecyclohexen-1-yl) 2-chloranyl-4-methylsulfonyl-3-[(1-pentyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]benzoate Openeye Name: (3-oxocyclohexen-1-yl) 2-chloro-4-methylsulfonyl-3-[(1-pentyltetrazol-5-yl)sulfanylmethyl]benzoate CAS Name: 2-chloro-4-methylsulfonyl-3-[[(1-pentyl-5-tetrazolyl)thio]methyl]benzoic acid (3-oxo-1-cyclohexenyl) ester IUPAC Name: (3-oxocyclohexen-1-yl) 2-chloro-4-methylsulfonyl-3-[(1-pentyltetrazol-5-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(1-amyltetrazol-5-yl)thio]methyl]-2-chloro-4-mesyl-benzoic acid (3-ketocyclohexen-1-yl) ester Formula: C21H25ClN4O5S2 MolecularWeight: 513.03

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=NN=N1)SCC2=C(C=CC(=C2Cl)C(=O)OC3=CC(=O)CCC3)S(=O)(=O)C

Isomeric SMILES

CCCCCN1C(=NN=N1)SCC2=C(C=CC(=C2Cl)C(=O)OC3=CC(=O)CCC3)S(=O)(=O)C

InChI

InChI=1S/C21H25ClN4O5S2/c1-3-4-5-11-26-21(23-24-25-26)32-13-17-18(33(2,29)30)10-9-16(19(17)22)20(28)31-15-8-6-7-14(27)12-15/h9-10,12H,3-8,11,13H2,1-2H3