[3-ethyl-4-[1-ethynyl-4-oxidanylidene-5-[2-(4-propan-2-ylphenoxy)phenyl]pyridin-3-yl]phenyl] propane-1-sulfonate

Systemtic Name: [3-ethyl-4-[1-ethynyl-4-oxidanylidene-5-[2-(4-propan-2-ylphenoxy)phenyl]pyridin-3-yl]phenyl] propane-1-sulfonate Openeye Name: [3-ethyl-4-[1-ethynyl-5-[2-(4-isopropylphenoxy)phenyl]-4-oxo-3-pyridyl]phenyl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [3-ethyl-4-[1-ethynyl-4-oxo-5-[2-(4-propan-2-ylphenoxy)phenyl]pyridin-3-yl]phenyl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [3-ethyl-4-[1-ethynyl-5-[2-(4-isopropylphenoxy)phenyl]-4-keto-3-pyridyl]phenyl] ester Formula: C33H33NO5S MolecularWeight: 555.68382

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=CC(=C(C=C1)C2=CN(C=C(C2=O)C3=CC=CC=C3OC4=CC=C(C=C4)C(C)C)C#C)CC

Isomeric SMILES

CCCS(=O)(=O)OC1=CC(=C(C=C1)C2=CN(C=C(C2=O)C3=CC=CC=C3OC4=CC=C(C=C4)C(C)C)C#C)CC

InChI

InChI=1S/C33H33NO5S/c1-6-19-40(36,37)39-27-17-18-28(24(7-2)20-27)30-21-34(8-3)22-31(33(30)35)29-11-9-10-12-32(29)38-26-15-13-25(14-16-26)23(4)5/h3,9-18,20-23H,6-7,19H2,1-2,4-5H3