[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate

C14H17F9N2O9S3 — CID 88578986

IUPAC[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC1CCN(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/C14H17F9N2O9S3/c1-8(6-26)10(27)34-7-9-2-4-25(5-3-9)37(32,33)13(19,20)11(15,16)12(17,18)35(28,29)24-36(30,31)14(21,22)23/h9,24,26H,1-7H2
InChIKeyHBGAOXQFBSZUSR-UHFFFAOYSA-N
MW624.48 g/mol
LogP0.71
Rot. Bonds11

About [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate

[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 88578986) has the molecular formula C14H17F9N2O9S3 and a molecular weight of 624.48 g/mol. Its IUPAC name is [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID88578986
Molecular FormulaC14H17F9N2O9S3
Molecular Weight624.48 g/mol
Exact Mass624.00
IUPAC Name[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC1CCN(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/C14H17F9N2O9S3/c1-8(6-26)10(27)34-7-9-2-4-25(5-3-9)37(32,33)13(19,20)11(15,16)12(17,18)35(28,29)24-36(30,31)14(21,22)23/h9,24,26H,1-7H2
InChIKeyHBGAOXQFBSZUSR-UHFFFAOYSA-N
XLogP0.71
TPSA164.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate (CID 88578986) is [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC1CCN(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]methyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is HBGAOXQFBSZUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F9N2O9S3/c1-8(6-26)10(27)34-7-9-2-4-25(5-3-9)37(32,33)13(19,20)11(15,16)12(17,18)35(28,29)24-36(30,31)14(21,22)23/h9,24,26H,1-7H2.
What are the key properties of [1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate?
[1-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 624.48 g/mol, XLogP of 0.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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]methyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 88578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).