sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate

Systemtic Name: sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate Openeye Name: sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate CAS Name: sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate IUPAC Name: sodium 2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethanesulfonate Traditional Name: sodium 2-[4-[3-(4-chlorophenyl)-2-pyrazolin-1-yl]phenyl]sulfonylethanesulfonate Formula: C17H16ClN2NaO5S2 MolecularWeight: 450.89211

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)CCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)CCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C17H17ClN2O5S2.Na/c18-14-3-1-13(2-4-14)17-9-10-20(19-17)15-5-7-16(8-6-15)26(21,22)11-12-27(23,24)25;/h1-8H,9-12H2,(H,23,24,25);/q;+1/p-1