1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate

C15H15F10N2O7S- — CID 140613909

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate (PubChem CID 140613909) has the molecular formula C15H15F10N2O7S- and a molecular weight of 557.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
• PubChem CID: 140613909
• Molecular Formula: C15H15F10N2O7S-
• Molecular Weight: 557.34 g/mol
• Exact Mass: 557.04
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
• SMILES: C=C(C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCNCC1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H16F10N2O7S/c1-8(13(18,19)20)9(28)34-12(14(21,22)23,10(29)27-5-3-26-4-6-27)33-7-2-11(16,17)15(24,25)35(30,31)32/h26H,1-7H2,(H,30,31,32)/p-1
• InChIKey: XMNLLVSOBUMPJK-UHFFFAOYSA-M
• XLogP: 1.52
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.34
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate (CID 140613909) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate is C=C(C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCNCC1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?

The InChIKey is XMNLLVSOBUMPJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16F10N2O7S/c1-8(13(18,19)20)9(28)34-12(14(21,22)23,10(29)27-5-3-26-4-6-27)33-7-2-11(16,17)15(24,25)35(30,31)32/h26H,1-7H2,(H,30,31,32)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate has a molecular weight of 557.34 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-piperazin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate is sourced from PubChem (CID 140613909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).