pyridazin-4-yl 6-chloranyl-3-(2-cyclopropyl-6-methyl-phenoxy)octane-1-sulfonate

Systemtic Name: pyridazin-4-yl 6-chloranyl-3-(2-cyclopropyl-6-methyl-phenoxy)octane-1-sulfonate Openeye Name: pyridazin-4-yl 6-chloro-3-(2-cyclopropyl-6-methyl-phenoxy)octane-1-sulfonate CAS Name: 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)-1-octanesulfonic acid IUPAC Name: pyridazin-4-yl 6-chloro-3-(2-cyclopropyl-6-methylphenoxy)octane-1-sulfonate Traditional Name: 6-chloro-3-(2-cyclopropyl-6-methyl-phenoxy)octane-1-sulfonic acid pyridazin-4-yl ester Formula: C22H29ClN2O4S MolecularWeight: 452.99466

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC(CCS(=O)(=O)OC1=CN=NC=C1)OC2=C(C=CC=C2C)C3CC3)Cl

Isomeric SMILES

CCC(CCC(CCS(=O)(=O)OC1=CN=NC=C1)OC2=C(C=CC=C2C)C3CC3)Cl

InChI

InChI=1S/C22H29ClN2O4S/c1-3-18(23)9-10-19(12-14-30(26,27)29-20-11-13-24-25-15-20)28-22-16(2)5-4-6-21(22)17-7-8-17/h4-6,11,13,15,17-19H,3,7-10,12,14H2,1-2H3