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

C14H20F6NO7S2- — CID 123916092

IUPAC3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
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)/p-1
InChIKeyPNEZOMDDJVZPKZ-UHFFFAOYSA-M
MW492.44 g/mol
LogP2.13
Rot. Bonds8

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

3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 123916092) has the molecular formula C14H20F6NO7S2- and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID123916092
Molecular FormulaC14H20F6NO7S2-
Molecular Weight492.44 g/mol
Exact Mass492.06
IUPAC Name3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
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)/p-1
InChIKeyPNEZOMDDJVZPKZ-UHFFFAOYSA-M
XLogP2.13
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate with MolForge

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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
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-[1,1,2,2,3,3-Hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
CID 90307436
3-[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 90307439
[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
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
[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-sulfonate?
The IUPAC name of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 123916092) is 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate 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-sulfonate?
The InChIKey is PNEZOMDDJVZPKZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 492.44 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-sulfonate is sourced from PubChem (CID 123916092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).