3-methyl-1-sulfonyl-butan-2-one; phenyl 4-methylbenzenesulfonate

Systemtic Name: 3-methyl-1-sulfonyl-butan-2-one; phenyl 4-methylbenzenesulfonate Openeye Name: 3-methyl-1-sulfonyl-butan-2-one; phenyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid phenyl ester; 3-methyl-1-sulfonyl-2-butanone IUPAC Name: 3-methyl-1-sulfonylbutan-2-one; phenyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid phenyl ester; 3-methyl-1-sulfonyl-butan-2-one Formula: C18H20O6S2 MolecularWeight: 396.4778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2.CC(C)C(=O)C=S(=O)=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2.CC(C)C(=O)C=S(=O)=O

InChI

InChI=1S/C13H12O3S.C5H8O3S/c1-11-7-9-13(10-8-11)17(14,15)16-12-5-3-2-4-6-12;1-4(2)5(6)3-9(7)8/h2-10H,1H3;3-4H,1-2H3