[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate

C15H21F9N2O8S3 — CID 90307436

IUPAC[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H21F9N2O8S3/c1-4-11(2,3)10(27)34-9-5-7-26(8-6-9)37(32,33)14(20,21)12(16,17)13(18,19)35(28,29)25-36(30,31)15(22,23)24/h9,25H,4-8H2,1-3H3
InChIKeyFQUGYJPBKDOCET-UHFFFAOYSA-N
MW624.52 g/mol
LogP2.35
Rot. Bonds10

About [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate

[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate (PubChem CID 90307436) has the molecular formula C15H21F9N2O8S3 and a molecular weight of 624.52 g/mol. Its IUPAC name is [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
PubChem CID90307436
Molecular FormulaC15H21F9N2O8S3
Molecular Weight624.52 g/mol
Exact Mass624.03
IUPAC Name[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H21F9N2O8S3/c1-4-11(2,3)10(27)34-9-5-7-26(8-6-9)37(32,33)14(20,21)12(16,17)13(18,19)35(28,29)25-36(30,31)15(22,23)24/h9,25H,4-8H2,1-3H3
InChIKeyFQUGYJPBKDOCET-UHFFFAOYSA-N
XLogP2.35
TPSA143.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-sulfonate
CID 58364094
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-(2,2-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-[1,1,2,2,3,3-Hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2-iodo-2-methylbutanoate
CID 132024494
Methyl 2-methyl-2-[4-(trifluoromethylsulfonyloxy)piperidin-1-yl]sulfonylpropanoate
CID 140451228
[1-[1,1,2,2,3-Pentafluoro-3-[fluoromethyl(dihydroxy)-lambda4-sulfanyl]propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
CID 145144183

Frequently Asked Questions

What is the IUPAC name of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate (CID 90307436) is [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)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)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
The InChIKey is FQUGYJPBKDOCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9N2O8S3/c1-4-11(2,3)10(27)34-9-5-7-26(8-6-9)37(32,33)14(20,21)12(16,17)13(18,19)35(28,29)25-36(30,31)15(22,23)24/h9,25H,4-8H2,1-3H3.
What are the key properties of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate?
[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate has a molecular weight of 624.52 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90307436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).