(3-chloranylsulfonyl-5-methyl-4-pyrazol-1-yl-phenyl) hydrogen sulfate; methylbenzene

Systemtic Name: (3-chloranylsulfonyl-5-methyl-4-pyrazol-1-yl-phenyl) hydrogen sulfate; methylbenzene Openeye Name: (3-chlorosulfonyl-5-methyl-4-pyrazol-1-yl-phenyl) hydrogen sulfate; toluene CAS Name: sulfuric acid [3-chlorosulfonyl-5-methyl-4-(1-pyrazolyl)phenyl] ester; toluene IUPAC Name: (3-chlorosulfonyl-5-methyl-4-pyrazol-1-ylphenyl) hydrogen sulfate; toluene Traditional Name: sulfuric acid (3-chlorosulfonyl-5-methyl-4-pyrazol-1-yl-phenyl) ester; toluene Formula: C17H17ClN2O6S2 MolecularWeight: 444.90968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1.CC1=CC(=CC(=C1N2C=CC=N2)S(=O)(=O)Cl)OS(=O)(=O)O

Isomeric SMILES

CC1=CC=CC=C1.CC1=CC(=CC(=C1N2C=CC=N2)S(=O)(=O)Cl)OS(=O)(=O)O

InChI

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