[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium

C11H19F6N2O5S2+ — CID 89349425

IUPAC[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO)CC1
InChIInChI=1S/C11H18F6N2O5S2/c1-19(2,3)8-4-6-18(7-5-8)26(21,22)11(16,17)9(12,13)10(14,15)25-24-23-20/h8H,4-7H2,1-3H3/p+1
InChIKeyKZSSFGXLRVVHPK-UHFFFAOYSA-O
MW437.40 g/mol
LogP2.38
Rot. Bonds8

About [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium

[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium (PubChem CID 89349425) has the molecular formula C11H19F6N2O5S2+ and a molecular weight of 437.40 g/mol. Its IUPAC name is [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium
PubChem CID89349425
Molecular FormulaC11H19F6N2O5S2+
Molecular Weight437.40 g/mol
Exact Mass437.06
IUPAC Name[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium
SMILESC[N+](C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO)CC1
InChIInChI=1S/C11H18F6N2O5S2/c1-19(2,3)8-4-6-18(7-5-8)26(21,22)11(16,17)9(12,13)10(14,15)25-24-23-20/h8H,4-7H2,1-3H3/p+1
InChIKeyKZSSFGXLRVVHPK-UHFFFAOYSA-O
XLogP2.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium?
The IUPAC name of [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium (CID 89349425) is [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium.
What is the SMILES notation for [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium?
The canonical SMILES for [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium is C[N+](C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO)CC1.
What is the InChIKey of [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium?
The InChIKey is KZSSFGXLRVVHPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18F6N2O5S2/c1-19(2,3)8-4-6-18(7-5-8)26(21,22)11(16,17)9(12,13)10(14,15)25-24-23-20/h8H,4-7H2,1-3H3/p+1.
What are the key properties of [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium?
[1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium has a molecular weight of 437.40 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidin-4-yl]-trimethylazanium is sourced from PubChem (CID 89349425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).