3,4-dimethyl-5-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfonyl-benzoic acid

Systemtic Name: 3,4-dimethyl-5-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfonyl-benzoic acid Openeye Name: 3,4-dimethyl-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonyl-benzoic acid CAS Name: 3,4-dimethyl-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid IUPAC Name: 3,4-dimethyl-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid Traditional Name: 3-[2-keto-2-(propargylamino)ethyl]sulfonyl-4,5-dimethyl-benzoic acid Formula: C14H15NO5S MolecularWeight: 309.3376

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H15NO5S/c1-4-5-15-13(16)8-21(19,20)12-7-11(14(17)18)6-9(2)10(12)3/h1,6-7H,5,8H2,2-3H3,(H,15,16)(H,17,18)