1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

C12H11F12NO4S — CID 58527746

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H11F12NO4S/c13-8(14)9(15,16)12(23,24)30(27,28)25-3-1-5(2-4-25)6(26)29-7(10(17,18)19)11(20,21)22/h5,7-8H,1-4H2
InChIKeyQJNAFDFIUMOXQR-UHFFFAOYSA-N
MW493.27 g/mol
LogP3.56
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (PubChem CID 58527746) has the molecular formula C12H11F12NO4S and a molecular weight of 493.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
PubChem CID58527746
Molecular FormulaC12H11F12NO4S
Molecular Weight493.27 g/mol
Exact Mass493.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C12H11F12NO4S/c13-8(14)9(15,16)12(23,24)30(27,28)25-3-1-5(2-4-25)6(26)29-7(10(17,18)19)11(20,21)22/h5,7-8H,1-4H2
InChIKeyQJNAFDFIUMOXQR-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364094
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527731
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonoperoxoic acid
CID 89774562

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate (CID 58527746) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
The InChIKey is QJNAFDFIUMOXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F12NO4S/c13-8(14)9(15,16)12(23,24)30(27,28)25-3-1-5(2-4-25)6(26)29-7(10(17,18)19)11(20,21)22/h5,7-8H,1-4H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate has a molecular weight of 493.27 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 58527746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).