3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane

C11H19F2NO5S2 — CID 58962088

IUPAC3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOOO
InChIInChI=1S/C11H19F2NO5S2/c12-11(13,20-19-18-15)21(16,17)14-8-6-10(7-9-14)4-2-1-3-5-10/h15H,1-9H2
InChIKeyPFVWSGPUQWOCIP-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.98
Rot. Bonds5

About 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane

3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane (PubChem CID 58962088) has the molecular formula C11H19F2NO5S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
PubChem CID58962088
Molecular FormulaC11H19F2NO5S2
Molecular Weight347.41 g/mol
Exact Mass347.07
IUPAC Name3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOOO
InChIInChI=1S/C11H19F2NO5S2/c12-11(13,20-19-18-15)21(16,17)14-8-6-10(7-9-14)4-2-1-3-5-10/h15H,1-9H2
InChIKeyPFVWSGPUQWOCIP-UHFFFAOYSA-N
XLogP2.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-Difluoroethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58122717
3-(Difluoromethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58435995
3-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
CID 58962087
3-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
CID 88916719
5-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
CID 89153500
3-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid
CID 90320479
3-(4-Cyclohexylpiperidin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 118636697
3-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)-3-azaspiro[5.5]undecane
CID 126638169

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane (CID 58962088) is 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane is O=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOOO.
What is the InChIKey of 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The InChIKey is PFVWSGPUQWOCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO5S2/c12-11(13,20-19-18-15)21(16,17)14-8-6-10(7-9-14)4-2-1-3-5-10/h15H,1-9H2.
What are the key properties of 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane has a molecular weight of 347.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 58962088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).