N,N-diethylethanamine; 4-(5-ethoxy-3-oxidanylidene-1H-pyrazol-2-yl)benzenesulfonic acid

Systemtic Name: N,N-diethylethanamine; 4-(5-ethoxy-3-oxidanylidene-1H-pyrazol-2-yl)benzenesulfonic acid Openeye Name: N,N-diethylethanamine; 4-(5-ethoxy-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid CAS Name: N,N-diethylethanamine; 4-(5-ethoxy-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid IUPAC Name: N,N-diethylethanamine; 4-(5-ethoxy-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid Traditional Name: 4-(3-ethoxy-5-keto-3-pyrazolin-1-yl)besylic acid; triethylamine Formula: C17H27N3O5S MolecularWeight: 385.47838

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.CCOC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCN(CC)CC.CCOC1=CC(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C11H12N2O5S.C6H15N/c1-2-18-10-7-11(14)13(12-10)8-3-5-9(6-4-8)19(15,16)17;1-4-7(5-2)6-3/h3-7,12H,2H2,1H3,(H,15,16,17);4-6H2,1-3H3