1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate

C16H19F7NO7S- — CID 140614549

IUPAC1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H20F7NO7S/c1-10(2)11(25)31-14(15(19,20)21,12(26)24-7-4-3-5-8-24)30-9-6-13(17,18)16(22,23)32(27,28)29/h1,3-9H2,2H3,(H,27,28,29)/p-1
InChIKeyCFBZNDCTJWAJLE-UHFFFAOYSA-M
MW502.38 g/mol
LogP2.56
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate (PubChem CID 140614549) has the molecular formula C16H19F7NO7S- and a molecular weight of 502.38 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate
PubChem CID140614549
Molecular FormulaC16H19F7NO7S-
Molecular Weight502.38 g/mol
Exact Mass502.08
IUPAC Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C16H20F7NO7S/c1-10(2)11(25)31-14(15(19,20)21,12(26)24-7-4-3-5-8-24)30-9-6-13(17,18)16(22,23)32(27,28)29/h1,3-9H2,2H3,(H,27,28,29)/p-1
InChIKeyCFBZNDCTJWAJLE-UHFFFAOYSA-M
XLogP2.56
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate (CID 140614549) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate?
The InChIKey is CFBZNDCTJWAJLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F7NO7S/c1-10(2)11(25)31-14(15(19,20)21,12(26)24-7-4-3-5-8-24)30-9-6-13(17,18)16(22,23)32(27,28)29/h1,3-9H2,2H3,(H,27,28,29)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate has a molecular weight of 502.38 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxybutane-1-sulfonate is sourced from PubChem (CID 140614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).