[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate

C15H25F6NO6S2 — CID 145144183

IUPAC[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(O)(O)CF)CC1
InChIInChI=1S/C15H25F6NO6S2/c1-4-13(2,3)12(23)28-10-5-7-22(8-6-10)30(26,27)15(20,21)14(18,19)11(17)29(24,25)9-16/h10-11,24-25H,4-9H2,1-3H3
InChIKeyJJDRJBJIJJGPMJ-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.96
Rot. Bonds9

About [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate

[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate (PubChem CID 145144183) has the molecular formula C15H25F6NO6S2 and a molecular weight of 493.49 g/mol. Its IUPAC name is [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
PubChem CID145144183
Molecular FormulaC15H25F6NO6S2
Molecular Weight493.49 g/mol
Exact Mass493.10
IUPAC Name[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(O)(O)CF)CC1
InChIInChI=1S/C15H25F6NO6S2/c1-4-13(2,3)12(23)28-10-5-7-22(8-6-10)30(26,27)15(20,21)14(18,19)11(17)29(24,25)9-16/h10-11,24-25H,4-9H2,1-3H3
InChIKeyJJDRJBJIJJGPMJ-UHFFFAOYSA-N
XLogP3.96
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate (CID 145144183) is [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(O)(O)CF)CC1.
What is the InChIKey of [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The InChIKey is JJDRJBJIJJGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F6NO6S2/c1-4-13(2,3)12(23)28-10-5-7-22(8-6-10)30(26,27)15(20,21)14(18,19)11(17)29(24,25)9-16/h10-11,24-25H,4-9H2,1-3H3.
What are the key properties of [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
[1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate has a molecular weight of 493.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,2,2,3-pentafluoro-3-[fluoromethyl(dihydroxy)-λ4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 145144183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).