[1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C20H15F13O5S — CID 88552045

About [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 88552045) has the molecular formula C20H15F13O5S and a molecular weight of 614.38 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 88552045
• Molecular Formula: C20H15F13O5S
• Molecular Weight: 614.38 g/mol
• Exact Mass: 614.04
• IUPAC Name: [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
• SMILES: C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S)(C(=O)Oc1ccc(C(F)(F)F)cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H15F13O5S/c1-10(17(23,24)25)13(34)38-16(19(29,30)31,36-9-3-2-8-15(21,22)20(32,33)39)14(35)37-12-6-4-11(5-7-12)18(26,27)28/h4-7,39H,1-3,8-9H2
• InChIKey: IORWJXXRTSTQGQ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 61.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.38
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 88552045) is [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S)(C(=O)Oc1ccc(C(F)(F)F)cc1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?

The InChIKey is IORWJXXRTSTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F13O5S/c1-10(17(23,24)25)13(34)38-16(19(29,30)31,36-9-3-2-8-15(21,22)20(32,33)39)14(35)37-12-6-4-11(5-7-12)18(26,27)28/h4-7,39H,1-3,8-9H2.

What are the key properties of [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate?

[1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 614.38 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 88552045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).