2-(2-butylphenyl)-N-methyl-ethanamine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-oxidanylidene-but-2-enoic acid

Systemtic Name: 2-(2-butylphenyl)-N-methyl-ethanamine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-oxidanylidene-but-2-enoic acid Openeye Name: 2-(2-butylphenyl)-N-methyl-ethanamine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-oxo-but-2-enoic acid CAS Name: 2-(2-butylphenyl)-N-methylethanamine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-oxo-2-butenoic acid IUPAC Name: 2-(2-butylphenyl)-N-methylethanamine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-oxobut-2-enoic acid Traditional Name: 2-(2-butylphenyl)ethyl-methyl-amine; (E)-4-(4-fluorophenyl)sulfonyloxy-4-keto-but-2-enoic acid Formula: C23H28FNO6S MolecularWeight: 465.534923

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC=C1CCNC.C1=CC(=CC=C1F)S(=O)(=O)OC(=O)C=CC(=O)O

Isomeric SMILES

CCCCC1=CC=CC=C1CCNC.C1=CC(=CC=C1F)S(=O)(=O)OC(=O)/C=C/C(=O)O

InChI

InChI=1S/C13H21N.C10H7FO6S/c1-3-4-7-12-8-5-6-9-13(12)10-11-14-2;11-7-1-3-8(4-2-7)18(15,16)17-10(14)6-5-9(12)13/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3;1-6H,(H,12,13)/b;6-5+