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

C18H33F2NO7S2 — CID 123155545

IUPAC[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C18H33F2NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(22)28-13-8-10-21(11-9-13)29(23,24)18(19,20)30(25,26)27/h13H,8-12H2,1-7H3,(H,25,26,27)
InChIKeyRZRAUBWPSIJDFP-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.25
Rot. Bonds6

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

[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (PubChem CID 123155545) has the molecular formula C18H33F2NO7S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
PubChem CID123155545
Molecular FormulaC18H33F2NO7S2
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C18H33F2NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(22)28-13-8-10-21(11-9-13)29(23,24)18(19,20)30(25,26)27/h13H,8-12H2,1-7H3,(H,25,26,27)
InChIKeyRZRAUBWPSIJDFP-UHFFFAOYSA-N
XLogP3.25
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The IUPAC name of [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (CID 123155545) is [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.
What is the SMILES notation for [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The canonical SMILES for [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is CC(C)(C)CC(C)(C(=O)OC1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)CC1)C(C)(C)C.
What is the InChIKey of [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The InChIKey is RZRAUBWPSIJDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO7S2/c1-15(2,3)12-17(7,16(4,5)6)14(22)28-13-8-10-21(11-9-13)29(23,24)18(19,20)30(25,26)27/h13H,8-12H2,1-7H3,(H,25,26,27).
What are the key properties of [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
[4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid has a molecular weight of 477.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is sourced from PubChem (CID 123155545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).