1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane

C9H12F6NO5S2- — CID 59672414

IUPAC1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C9H13F6NO5S2/c10-7(11,8(12,13)22-21-20-17)9(14,15)23(18,19)16-5-3-1-2-4-6-16/h17H,1-6H2/p-1
InChIKeyYBSNZVWDRLFVJG-UHFFFAOYSA-M
MW392.32 g/mol
LogP1.88
Rot. Bonds7

About 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane

1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane (PubChem CID 59672414) has the molecular formula C9H12F6NO5S2- and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane
PubChem CID59672414
Molecular FormulaC9H12F6NO5S2-
Molecular Weight392.32 g/mol
Exact Mass392.01
IUPAC Name1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C9H13F6NO5S2/c10-7(11,8(12,13)22-21-20-17)9(14,15)23(18,19)16-5-3-1-2-4-6-16/h17H,1-6H2/p-1
InChIKeyYBSNZVWDRLFVJG-UHFFFAOYSA-M
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
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': '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-oxidoperoxysulfanylpropyl)sulfonylazepane?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane (CID 59672414) is 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane is O=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOO[O-].
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane?
The InChIKey is YBSNZVWDRLFVJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F6NO5S2/c10-7(11,8(12,13)22-21-20-17)9(14,15)23(18,19)16-5-3-1-2-4-6-16/h17H,1-6H2/p-1.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane?
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane has a molecular weight of 392.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 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-oxidoperoxysulfanylpropyl)sulfonylazepane is sourced from PubChem (CID 59672414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).