1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

C12H9F8O9S- — CID 140614479

About 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (PubChem CID 140614479) has the molecular formula C12H9F8O9S- and a molecular weight of 481.25 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
• PubChem CID: 140614479
• Molecular Formula: C12H9F8O9S-
• Molecular Weight: 481.25 g/mol
• Exact Mass: 480.98
• IUPAC Name: 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate
• SMILES: C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H10F8O9S/c1-5(21)3-27-8(23)10(12(18,19)20,28-4-9(13,14)30(24,25)26)29-7(22)6(2)11(15,16)17/h2-4H2,1H3,(H,24,25,26)/p-1
• InChIKey: OJTJDRPASQYHOT-UHFFFAOYSA-M
• XLogP: 1.19
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.25
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate (CID 140614479) is 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)OCC(C)=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?

The InChIKey is OJTJDRPASQYHOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F8O9S/c1-5(21)3-27-8(23)10(12(18,19)20,28-4-9(13,14)30(24,25)26)29-7(22)6(2)11(15,16)17/h2-4H2,1H3,(H,24,25,26)/p-1.

What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate?

1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate has a molecular weight of 481.25 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).