1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid

C9H11F6NO4S — CID 58527731

IUPAC1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C9H11F6NO4S/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18/h5,7H,1-4H2,(H,17,18)
InChIKeyIPJSYKWAWXYHAW-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.61
Rot. Bonds5

About 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid

1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 58527731) has the molecular formula C9H11F6NO4S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
PubChem CID58527731
Molecular FormulaC9H11F6NO4S
Molecular Weight343.25 g/mol
Exact Mass343.03
IUPAC Name1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C9H11F6NO4S/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18/h5,7H,1-4H2,(H,17,18)
InChIKeyIPJSYKWAWXYHAW-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Ethanesulfonyl)piperidine-4-carboxylic acid
CID 4962812
1-(Cyclopropylsulfonyl)piperidine-4-carboxylic acid
CID 25000516
1-(Propane-1-sulfonyl)piperidine-4-carboxylic acid
CID 4047204
1-(Butane-1-sulfonyl)piperidine-4-carboxylic acid
CID 16228565
1-Trifluoromethanesulfonylpiperidine-4-carboxylic acid
CID 21747792
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonyl-2,6-dimethylpiperidine-4-carboxylic acid
CID 57641972
Sodium 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid
CID 58527730
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid (CID 58527731) is 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is IPJSYKWAWXYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO4S/c10-7(11)8(12,13)9(14,15)21(19,20)16-3-1-5(2-4-16)6(17)18/h5,7H,1-4H2,(H,17,18).
What are the key properties of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid?
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 343.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 58527731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).