3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane

C13H19F6NO2S — CID 126638169

IUPAC3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H19F6NO2S/c14-10(15)12(16,17)13(18,19)23(21,22)20-8-6-11(7-9-20)4-2-1-3-5-11/h10H,1-9H2
InChIKeyIJWIJSIHDLEBQP-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.86
Rot. Bonds4

About 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane

3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane (PubChem CID 126638169) has the molecular formula C13H19F6NO2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane
PubChem CID126638169
Molecular FormulaC13H19F6NO2S
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H19F6NO2S/c14-10(15)12(16,17)13(18,19)23(21,22)20-8-6-11(7-9-20)4-2-1-3-5-11/h10H,1-9H2
InChIKeyIJWIJSIHDLEBQP-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane (CID 126638169) is 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane is O=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane?
The InChIKey is IJWIJSIHDLEBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO2S/c14-10(15)12(16,17)13(18,19)23(21,22)20-8-6-11(7-9-20)4-2-1-3-5-11/h10H,1-9H2.
What are the key properties of 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane?
3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane has a molecular weight of 367.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 126638169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).