3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C20H33F6NO7S2 — CID 123401489

IUPAC3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C20H33F6NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(28)34-13-8-10-27(11-9-13)35(29,30)19(23,24)18(21,22)20(25,26)36(31,32)33/h13H,8-12H2,1-7H3,(H,31,32,33)
InChIKeyUYPFMRLUNUVXIH-UHFFFAOYSA-N
MW577.61 g/mol
LogP4.52
Rot. Bonds8

About 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123401489) has the molecular formula C20H33F6NO7S2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123401489
Molecular FormulaC20H33F6NO7S2
Molecular Weight577.61 g/mol
Exact Mass577.16
IUPAC Name3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C20H33F6NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(28)34-13-8-10-27(11-9-13)35(29,30)19(23,24)18(21,22)20(25,26)36(31,32)33/h13H,8-12H2,1-7H3,(H,31,32,33)
InChIKeyUYPFMRLUNUVXIH-UHFFFAOYSA-N
XLogP4.52
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 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) is 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is UYPFMRLUNUVXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F6NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(28)34-13-8-10-27(11-9-13)35(29,30)19(23,24)18(21,22)20(25,26)36(31,32)33/h13H,8-12H2,1-7H3,(H,31,32,33).
What are the key properties of 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 577.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123401489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).