2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid

C9H11F6NO4S — CID 123342681

IUPAC2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F6NO4S/c10-7(11,6(17)18)8(12,13)9(14,15)21(19,20)16-4-2-1-3-5-16/h1-5H2,(H,17,18)
InChIKeyHSRKLFPGSVBXFB-UHFFFAOYSA-N
MW343.25 g/mol
LogP1.75
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid

2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid (PubChem CID 123342681) has the molecular formula C9H11F6NO4S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid
PubChem CID123342681
Molecular FormulaC9H11F6NO4S
Molecular Weight343.25 g/mol
Exact Mass343.03
IUPAC Name2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C9H11F6NO4S/c10-7(11,6(17)18)8(12,13)9(14,15)21(19,20)16-4-2-1-3-5-16/h1-5H2,(H,17,18)
InChIKeyHSRKLFPGSVBXFB-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

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
2-(4,4-Difluoropiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634308
2,2,3,3,4,4-Hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoate
CID 59817174
2,2,3,3,4,4-Hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
1-(1,1,2,2,3,3-Hexafluoro-3-sulfopropyl)sulfonylpiperidine-4-carboxylic acid
CID 88875288
2-(4,4-Difluoropiperidin-1-yl)sulfinyl-2-methylpropanoic acid
CID 89575627
3-(4-Carboxypiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 141650531
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
3-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60917680
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
3-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 65535994

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid (CID 123342681) is 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid?
The InChIKey is HSRKLFPGSVBXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO4S/c10-7(11,6(17)18)8(12,13)9(14,15)21(19,20)16-4-2-1-3-5-16/h1-5H2,(H,17,18).
What are the key properties of 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid?
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid has a molecular weight of 343.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutanoic acid is sourced from PubChem (CID 123342681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).