heptane; 4-methylcyclohexa-2,4-diene-1-sulfonic acid

Systemtic Name: heptane; 4-methylcyclohexa-2,4-diene-1-sulfonic acid Openeye Name: heptane; 4-methylcyclohexa-2,4-diene-1-sulfonic acid CAS Name: heptane; 4-methyl-1-cyclohexa-2,4-dienesulfonic acid IUPAC Name: heptane; 4-methylcyclohexa-2,4-diene-1-sulfonic acid Traditional Name: 4-methylcyclohexa-2,4-diene-1-sulfonic acid; n-heptane Formula: C21H36O6S2 MolecularWeight: 448.63694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC.CC1=CCC(C=C1)S(=O)(=O)O.CC1=CCC(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCC.CC1=CCC(C=C1)S(=O)(=O)O.CC1=CCC(C=C1)S(=O)(=O)O

InChI

InChI=1S/2C7H10O3S.C7H16/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-3-5-7-6-4-2/h2*2-4,7H,5H2,1H3,(H,8,9,10);3-7H2,1-2H3