4,5-bis(methylsulfonyloxy)-3-[(phenylmethyl)amino]cyclohexene-1-carboxylic acid

Systemtic Name: 4,5-bis(methylsulfonyloxy)-3-[(phenylmethyl)amino]cyclohexene-1-carboxylic acid Openeye Name: 3-(benzylamino)-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylic acid CAS Name: 4,5-bis(methylsulfonyloxy)-3-[(phenylmethyl)amino]-1-cyclohexenecarboxylic acid IUPAC Name: 3-(benzylamino)-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylic acid Traditional Name: 3-(benzylamino)-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylic acid Formula: C16H21NO8S2 MolecularWeight: 419.46984

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OC1CC(=CC(C1OS(=O)(=O)C)NCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CS(=O)(=O)OC1CC(=CC(C1OS(=O)(=O)C)NCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C16H21NO8S2/c1-26(20,21)24-14-9-12(16(18)19)8-13(15(14)25-27(2,22)23)17-10-11-6-4-3-5-7-11/h3-8,13-15,17H,9-10H2,1-2H3,(H,18,19)