3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H21F6NO7S2 — CID 90307439

IUPAC3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C14H21F6NO7S2/c1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27)
InChIKeyPNEZOMDDJVZPKZ-UHFFFAOYSA-N
MW493.44 g/mol
LogP2.47
Rot. Bonds8

About 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 90307439) has the molecular formula C14H21F6NO7S2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID90307439
Molecular FormulaC14H21F6NO7S2
Molecular Weight493.44 g/mol
Exact Mass493.07
IUPAC Name3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C14H21F6NO7S2/c1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27)
InChIKeyPNEZOMDDJVZPKZ-UHFFFAOYSA-N
XLogP2.47
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-sulfonic acid
CID 58364095
[1-[1,1,2,2,3,3-Hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
CID 90307436
[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
CID 118067365
1,1,2,2,3,3-Hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid
CID 121357195
1,1,2,2,3,3-Hexafluoro-3-[4-[2-(2-methylbutanoyloxy)ethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 122434061
[4-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
CID 123155545
3-[4-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123401489
3-[4-(2-Tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123613979
3-[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123916092
[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonate
CID 124012904
[3-[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 124031677
1,1,2,2,3,3-Hexafluoro-3-[4-(2-iodo-2-methylbutanoyl)oxypiperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 132024484

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 90307439) is 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is PNEZOMDDJVZPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F6NO7S2/c1-4-11(2,3)10(22)28-9-5-7-21(8-6-9)29(23,24)13(17,18)12(15,16)14(19,20)30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27).
What are the key properties of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 493.44 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 90307439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).