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

C19H31F6NO7S2 — CID 123613979

IUPAC3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(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/C19H31F6NO7S2/c1-12(2)11-16(6,15(3,4)5)14(27)33-13-7-9-26(10-8-13)34(28,29)18(22,23)17(20,21)19(24,25)35(30,31)32/h12-13H,7-11H2,1-6H3,(H,30,31,32)
InChIKeyNGQHUVQGQOVALA-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.13
Rot. Bonds9

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

3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 123613979) has the molecular formula C19H31F6NO7S2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID123613979
Molecular FormulaC19H31F6NO7S2
Molecular Weight563.58 g/mol
Exact Mass563.14
IUPAC Name3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(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/C19H31F6NO7S2/c1-12(2)11-16(6,15(3,4)5)14(27)33-13-7-9-26(10-8-13)34(28,29)18(22,23)17(20,21)19(24,25)35(30,31)32/h12-13H,7-11H2,1-6H3,(H,30,31,32)
InChIKeyNGQHUVQGQOVALA-UHFFFAOYSA-N
XLogP4.13
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.13
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-dimethylpentanoyl)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-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 123613979) is 3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)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-dimethylpentanoyl)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-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(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-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is NGQHUVQGQOVALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F6NO7S2/c1-12(2)11-16(6,15(3,4)5)14(27)33-13-7-9-26(10-8-13)34(28,29)18(22,23)17(20,21)19(24,25)35(30,31)32/h12-13H,7-11H2,1-6H3,(H,30,31,32).
What are the key properties of 3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(2-tert-butyl-2,4-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 563.58 g/mol, XLogP of 4.13, 9 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-dimethylpentanoyl)oxypiperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 123613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).