1-pentyl-3,4,5-triphenyl-pyrazole; 2-sulfonylethanoate

Systemtic Name: 1-pentyl-3,4,5-triphenyl-pyrazole; 2-sulfonylethanoate Openeye Name: 1-pentyl-3,4,5-triphenyl-pyrazole; 2-sulfonylacetate CAS Name: 1-pentyl-3,4,5-triphenylpyrazole; 2-sulfonylacetate IUPAC Name: 1-pentyl-3,4,5-triphenylpyrazole; 2-sulfonylacetate Traditional Name: 1-amyl-3,4,5-triphenyl-pyrazole; 2-sulfonylacetate Formula: C28H27N2O4S- MolecularWeight: 487.58998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(=S(=O)=O)C(=O)[O-]

Isomeric SMILES

CCCCCN1C(=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C(=S(=O)=O)C(=O)[O-]

InChI

InChI=1S/C26H26N2.C2H2O4S/c1-2-3-13-20-28-26(23-18-11-6-12-19-23)24(21-14-7-4-8-15-21)25(27-28)22-16-9-5-10-17-22;3-2(4)1-7(5)6/h4-12,14-19H,2-3,13,20H2,1H3;1H,(H,3,4)/p-1