3-(cyanomethylsulfonyl)-4,5-dimethyl-benzoic acid

Systemtic Name: 3-(cyanomethylsulfonyl)-4,5-dimethyl-benzoic acid Openeye Name: 3-(cyanomethylsulfonyl)-4,5-dimethyl-benzoic acid CAS Name: 3-(cyanomethylsulfonyl)-4,5-dimethylbenzoic acid IUPAC Name: 3-(cyanomethylsulfonyl)-4,5-dimethylbenzoic acid Traditional Name: 3-(cyanomethylsulfonyl)-4,5-dimethyl-benzoic acid Formula: C11H11NO4S MolecularWeight: 253.27434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC#N)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)CC#N)C

InChI

InChI=1S/C11H11NO4S/c1-7-5-9(11(13)14)6-10(8(7)2)17(15,16)4-3-12/h5-6H,4H2,1-2H3,(H,13,14)