3-chloranyl-4-(5-ethoxycarbonyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzenesulfonic acid

Systemtic Name: 3-chloranyl-4-(5-ethoxycarbonyl-3-oxidanylidene-1H-pyrazol-2-yl)-5-methyl-benzenesulfonic acid Openeye Name: 3-chloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)-5-methyl-benzenesulfonic acid CAS Name: 3-chloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzenesulfonic acid IUPAC Name: 3-chloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzenesulfonic acid Traditional Name: 4-(3-carbethoxy-5-keto-3-pyrazolin-1-yl)-3-chloro-5-methyl-besylic acid Formula: C13H13ClN2O6S MolecularWeight: 360.77012

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=O)N(N1)C2=C(C=C(C=C2C)S(=O)(=O)O)Cl

Isomeric SMILES

CCOC(=O)C1=CC(=O)N(N1)C2=C(C=C(C=C2C)S(=O)(=O)O)Cl

InChI

InChI=1S/C13H13ClN2O6S/c1-3-22-13(18)10-6-11(17)16(15-10)12-7(2)4-8(5-9(12)14)23(19,20)21/h4-6,15H,3H2,1-2H3,(H,19,20,21)