2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate

C10H14F5NO4S — CID 90131045

IUPAC2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H14F5NO4S/c1-21(18,19)16-4-2-7(3-5-16)8(17)20-6-9(11,12)10(13,14)15/h7H,2-6H2,1H3
InChIKeyIVGFDWVYSDAOQQ-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.40
Rot. Bonds4

About 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate

2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 90131045) has the molecular formula C10H14F5NO4S and a molecular weight of 339.28 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID90131045
Molecular FormulaC10H14F5NO4S
Molecular Weight339.28 g/mol
Exact Mass339.06
IUPAC Name2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C10H14F5NO4S/c1-21(18,19)16-4-2-7(3-5-16)8(17)20-6-9(11,12)10(13,14)15/h7H,2-6H2,1H3
InChIKeyIVGFDWVYSDAOQQ-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.40
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

Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(methylsulfonyl)piperidine-4-carboxylate
CID 669104
Ethyl 1-(fluorosulfonyl)piperidine-4-carboxylate
CID 122235964
3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58364094
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-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,1-trifluoro-N-methyl-N-[(2-oxooxan-4-yl)methyl]methanesulfonamide
CID 68022626
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131005

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate (CID 90131045) is 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is IVGFDWVYSDAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO4S/c1-21(18,19)16-4-2-7(3-5-16)8(17)20-6-9(11,12)10(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate?
2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 339.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 90131045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).