4-methylbenzenesulfonic acid; 2-(2-oxidanylideneheptyl)thian-4-one

Systemtic Name: 4-methylbenzenesulfonic acid; 2-(2-oxidanylideneheptyl)thian-4-one Openeye Name: 4-methylbenzenesulfonic acid; 2-(2-oxoheptyl)tetrahydrothiopyran-4-one CAS Name: 4-methylbenzenesulfonic acid; 2-(2-oxoheptyl)-4-thianone IUPAC Name: 4-methylbenzenesulfonic acid; 2-(2-oxoheptyl)thian-4-one Traditional Name: 2-(2-ketoheptyl)tetrahydrothiopyran-4-one; tosylic acid Formula: C19H28O5S2 MolecularWeight: 400.55262

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)CC1CC(=O)CCS1.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCC(=O)CC1CC(=O)CCS1.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C12H20O2S.C7H8O3S/c1-2-3-4-5-10(13)8-12-9-11(14)6-7-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h12H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)