1-(1,4-dithian-1-ium-1-yl)heptan-2-one; 4-methylbenzenesulfonate

Systemtic Name: 1-(1,4-dithian-1-ium-1-yl)heptan-2-one; 4-methylbenzenesulfonate Openeye Name: 1-(1,4-dithian-1-ium-1-yl)heptan-2-one; 4-methylbenzenesulfonate CAS Name: 1-(1,4-dithian-1-ium-1-yl)-2-heptanone; 4-methylbenzenesulfonate IUPAC Name: 1-(1,4-dithian-1-ium-1-yl)heptan-2-one; 4-methylbenzenesulfonate Traditional Name: 1-(1,4-dithian-1-ium-1-yl)heptan-2-one tosylate Formula: C18H28O4S3 MolecularWeight: 404.60752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)C[S+]1CCSCC1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCC(=O)C[S+]1CCSCC1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C11H21OS2.C7H8O3S/c1-2-3-4-5-11(12)10-14-8-6-13-7-9-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1