4-[(3S)-3-methyl-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid

Systemtic Name: 4-[(3S)-3-methyl-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid Openeye Name: 4-[(3S)-3-methyl-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid CAS Name: 4-[(3S)-3-methyl-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid IUPAC Name: 4-[(3S)-3-methyl-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonic acid Traditional Name: 4-[(5S)-5-methyl-3-phenyl-2-pyrazolin-1-yl]besylic acid Formula: C16H16N2O3S MolecularWeight: 316.37484

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(=NN1C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=CC=C3

Isomeric SMILES

C[C@H]1CC(=NN1C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C16H16N2O3S/c1-12-11-16(13-5-3-2-4-6-13)17-18(12)14-7-9-15(10-8-14)22(19,20)21/h2-10,12H,11H2,1H3,(H,19,20,21)/t12-/m0/s1