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2-ethyl-3-oxidanylidene-hexanoic acid; 3-(5-oxidanylidene-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid

2-ethyl-3-oxidanylidene-hexanoic acid; 3-(5-oxidanylidene-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid

Systemtic Name:2-ethyl-3-oxidanylidene-hexanoic acid; 3-(5-oxidanylidene-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid
Openeye Name:2-ethyl-3-oxo-hexanoic acid; 3-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid
CAS Name:2-ethyl-3-oxohexanoic acid; 3-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid
IUPAC Name:2-ethyl-3-oxohexanoic acid; 3-(5-oxo-3-propyl-4H-pyrazol-1-yl)benzenesulfonic acid
Traditional Name:2-ethyl-3-keto-hexanoic acid; 3-(5-keto-3-propyl-2-pyrazolin-1-yl)besylic acid
Formula: C20H28N2O7S
MolecularWeight: 440.51052
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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O.CCCC(=O)C(CC)C(=O)O


Isomeric SMILES

CCCC1=NN(C(=O)C1)C2=CC(=CC=C2)S(=O)(=O)O.CCCC(=O)C(CC)C(=O)O


InChI

InChI=1S/C12H14N2O4S.C8H14O3/c1-2-4-9-7-12(15)14(13-9)10-5-3-6-11(8-10)19(16,17)18;1-3-5-7(9)6(4-2)8(10)11/h3,5-6,8H,2,4,7H2,1H3,(H,16,17,18);6H,3-5H2,1-2H3,(H,10,11)


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