1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate

C17H21F7NO7S- — CID 140614712

IUPAC1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H22F7NO7S/c1-11(2)12(26)32-15(16(20,21)22,13(27)25-8-4-3-5-9-25)31-10-6-7-14(18,19)17(23,24)33(28,29)30/h1,3-10H2,2H3,(H,28,29,30)/p-1
InChIKeyZRWDKWTXVZRXMO-UHFFFAOYSA-M
MW516.41 g/mol
LogP2.95
Rot. Bonds10

About 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate

1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate (PubChem CID 140614712) has the molecular formula C17H21F7NO7S- and a molecular weight of 516.41 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate
PubChem CID140614712
Molecular FormulaC17H21F7NO7S-
Molecular Weight516.41 g/mol
Exact Mass516.09
IUPAC Name1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C17H22F7NO7S/c1-11(2)12(26)32-15(16(20,21)22,13(27)25-8-4-3-5-9-25)31-10-6-7-14(18,19)17(23,24)33(28,29)30/h1,3-10H2,2H3,(H,28,29,30)/p-1
InChIKeyZRWDKWTXVZRXMO-UHFFFAOYSA-M
XLogP2.95
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate (CID 140614712) is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate is C=C(C)C(=O)OC(OCCCC(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-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate?
The InChIKey is ZRWDKWTXVZRXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F7NO7S/c1-11(2)12(26)32-15(16(20,21)22,13(27)25-8-4-3-5-9-25)31-10-6-7-14(18,19)17(23,24)33(28,29)30/h1,3-10H2,2H3,(H,28,29,30)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate?
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate has a molecular weight of 516.41 g/mol, XLogP of 2.95, 10 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-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypentane-1-sulfonate is sourced from PubChem (CID 140614712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).