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

C11H18F2NO5S2- — CID 58962087

IUPAC3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOO[O-]
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/p-1
InChIKeyPFVWSGPUQWOCIP-UHFFFAOYSA-M
MW346.40 g/mol
LogP1.78
Rot. Bonds5

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

3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane (PubChem CID 58962087) has the molecular formula C11H18F2NO5S2- and a molecular weight of 346.40 g/mol. Its IUPAC name is 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
PubChem CID58962087
Molecular FormulaC11H18F2NO5S2-
Molecular Weight346.40 g/mol
Exact Mass346.06
IUPAC Name3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
SMILESO=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOO[O-]
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/p-1
InChIKeyPFVWSGPUQWOCIP-UHFFFAOYSA-M
XLogP1.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
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(trioxidanylsulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane
CID 58962088
3-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
CID 88916719
3-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfinic acid
CID 90320479
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(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane (CID 58962087) is 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane is O=S(=O)(N1CCC2(CCCCC2)CC1)C(F)(F)SOO[O-].
What is the InChIKey of 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
The InChIKey is PFVWSGPUQWOCIP-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane?
3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane has a molecular weight of 346.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 58962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).