5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C18H12F8O2S — CID 91222081

About 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91222081) has the molecular formula C18H12F8O2S and a molecular weight of 444.34 g/mol. Its IUPAC name is 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• PubChem CID: 91222081
• Molecular Formula: C18H12F8O2S
• Molecular Weight: 444.34 g/mol
• Exact Mass: 444.04
• IUPAC Name: 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• SMILES: O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(S(F)(F)(F)(F)F)cc1
• InChI: InChI=1S/C18H12F8O2S/c19-18(20,21)14-8-4-12(5-9-14)16(2-1-3-17(27)28)13-6-10-15(11-7-13)29(22,23,24,25)26/h1-11H,(H,27,28)
• InChIKey: OKIIIHDFRZKJAQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.34
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The IUPAC name of 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91222081) is 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is O=C(O)C=CC=C(c1ccc(C(F)(F)F)cc1)c1ccc(S(F)(F)(F)(F)F)cc1.

What is the InChIKey of 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The InChIKey is OKIIIHDFRZKJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F8O2S/c19-18(20,21)14-8-4-12(5-9-14)16(2-1-3-17(27)28)13-6-10-15(11-7-13)29(22,23,24,25)26/h1-11H,(H,27,28).

What are the key properties of 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 444.34 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91222081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).