[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid

C12H21F2NO7S2 — CID 118067365

IUPAC[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H21F2NO7S2/c1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyLYJWMMVMIUQLLZ-UHFFFAOYSA-N
MW393.43 g/mol
LogP1.20
Rot. Bonds6

About [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid

[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (PubChem CID 118067365) has the molecular formula C12H21F2NO7S2 and a molecular weight of 393.43 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
PubChem CID118067365
Molecular FormulaC12H21F2NO7S2
Molecular Weight393.43 g/mol
Exact Mass393.07
IUPAC Name[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C12H21F2NO7S2/c1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyLYJWMMVMIUQLLZ-UHFFFAOYSA-N
XLogP1.20
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
Difluoro-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylmethanesulfonic acid
CID 121357194
[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
[1-[1,1,2,2,3-Pentafluoro-3-[fluoromethyl(dihydroxy)-lambda4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
CID 145144183
[4-(2,2-Dimethylpentanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
CID 164153594

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The IUPAC name of [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (CID 118067365) is [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.
What is the SMILES notation for [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The canonical SMILES for [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The InChIKey is LYJWMMVMIUQLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO7S2/c1-4-11(2,3)10(16)22-9-5-7-15(8-6-9)23(17,18)12(13,14)24(19,20)21/h9H,4-8H2,1-3H3,(H,19,20,21).
What are the key properties of [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
[4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid has a molecular weight of 393.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is sourced from PubChem (CID 118067365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).