4-methylbenzenesulfonate; 1-(3-methyl-1,4-dithian-1-ium-1-yl)butan-2-one

Systemtic Name: 4-methylbenzenesulfonate; 1-(3-methyl-1,4-dithian-1-ium-1-yl)butan-2-one Openeye Name: 4-methylbenzenesulfonate; 1-(3-methyl-1,4-dithian-1-ium-1-yl)butan-2-one CAS Name: 4-methylbenzenesulfonate; 1-(3-methyl-1,4-dithian-1-ium-1-yl)-2-butanone IUPAC Name: 4-methylbenzenesulfonate; 1-(3-methyl-1,4-dithian-1-ium-1-yl)butan-2-one Traditional Name: 1-(3-methyl-1,4-dithian-1-ium-1-yl)butan-2-one tosylate Formula: C16H24O4S3 MolecularWeight: 376.55436

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C[S+]1CCSC(C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC(=O)C[S+]1CCSC(C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C9H17OS2.C7H8O3S/c1-3-9(10)7-12-5-4-11-8(2)6-12;1-6-2-4-7(5-3-6)11(8,9)10/h8H,3-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1