[2-(4-chloranylsulfonylphenyl)-5-methyl-pyrazol-3-yl] hydrogen sulfate; methylbenzene

Systemtic Name: [2-(4-chloranylsulfonylphenyl)-5-methyl-pyrazol-3-yl] hydrogen sulfate; methylbenzene Openeye Name: [2-(4-chlorosulfonylphenyl)-5-methyl-pyrazol-3-yl] hydrogen sulfate; toluene CAS Name: sulfuric acid [2-(4-chlorosulfonylphenyl)-5-methyl-3-pyrazolyl] ester; toluene IUPAC Name: [2-(4-chlorosulfonylphenyl)-5-methylpyrazol-3-yl] hydrogen sulfate; toluene Traditional Name: sulfuric acid [2-(4-chlorosulfonylphenyl)-5-methyl-pyrazol-3-yl] ester; toluene Formula: C17H17ClN2O6S2 MolecularWeight: 444.90968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1.CC1=NN(C(=C1)OS(=O)(=O)O)C2=CC=C(C=C2)S(=O)(=O)Cl

Isomeric SMILES

CC1=CC=CC=C1.CC1=NN(C(=C1)OS(=O)(=O)O)C2=CC=C(C=C2)S(=O)(=O)Cl

InChI

InChI=1S/C10H9ClN2O6S2.C7H8/c1-7-6-10(19-21(16,17)18)13(12-7)8-2-4-9(5-3-8)20(11,14)15;1-7-5-3-2-4-6-7/h2-6H,1H3,(H,16,17,18);2-6H,1H3