heptane; 4-methylbenzenesulfonate

Systemtic Name: heptane; 4-methylbenzenesulfonate Openeye Name: heptane; 4-methylbenzenesulfonate CAS Name: heptane; 4-methylbenzenesulfonate IUPAC Name: heptane; 4-methylbenzenesulfonate Traditional Name: n-heptane ditosylate Formula: C21H30O6S2-2 MolecularWeight: 442.5893

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/2C7H8O3S.C7H16/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-3-5-7-6-4-2/h2*2-5H,1H3,(H,8,9,10);3-7H2,1-2H3/p-2