3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

C11H9F6O8S- — CID 140614503

About 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate

3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (PubChem CID 140614503) has the molecular formula C11H9F6O8S- and a molecular weight of 415.24 g/mol. Its IUPAC name is 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
• PubChem CID: 140614503
• Molecular Formula: C11H9F6O8S-
• Molecular Weight: 415.24 g/mol
• Exact Mass: 414.99
• IUPAC Name: 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
• SMILES: C=COC(=O)C(OCCC(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F
• InChI: InChI=1S/C11H10F6O8S/c1-3-23-8(19)10(11(15,16)17,25-7(18)6(2)12)24-5-4-9(13,14)26(20,21)22/h3H,1-2,4-5H2,(H,20,21,22)/p-1
• InChIKey: UQCLKRMMIHQPHG-UHFFFAOYSA-M
• XLogP: 1.50
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.24
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate (CID 140614503) is 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is C=COC(=O)C(OCCC(F)(F)S(=O)(=O)[O-])(OC(=O)C(=C)F)C(F)(F)F.

What is the InChIKey of 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?

The InChIKey is UQCLKRMMIHQPHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F6O8S/c1-3-23-8(19)10(11(15,16)17,25-7(18)6(2)12)24-5-4-9(13,14)26(20,21)22/h3H,1-2,4-5H2,(H,20,21,22)/p-1.

What are the key properties of 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate?

3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate has a molecular weight of 415.24 g/mol, XLogP of 1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethenoxy-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 140614503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).