1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane

C9H13F6NO5S2 — CID 59672415

IUPAC1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO
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
InChIKeyYBSNZVWDRLFVJG-UHFFFAOYSA-N
MW393.33 g/mol
LogP3.08
Rot. Bonds7

About 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane

1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane (PubChem CID 59672415) has the molecular formula C9H13F6NO5S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane.

Molecular Properties

Compound Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane
PubChem CID59672415
Molecular FormulaC9H13F6NO5S2
Molecular Weight393.33 g/mol
Exact Mass393.01
IUPAC Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO
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
InChIKeyYBSNZVWDRLFVJG-UHFFFAOYSA-N
XLogP3.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.08
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': '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]sulfonylazepane?
The IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane (CID 59672415) is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane.
What is the SMILES notation for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane?
The canonical SMILES for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane is O=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO.
What is the InChIKey of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane?
The InChIKey is YBSNZVWDRLFVJG-UHFFFAOYSA-N. 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.
What are the key properties of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane?
1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane has a molecular weight of 393.33 g/mol, XLogP of 3.08, 7 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]sulfonylazepane is sourced from PubChem (CID 59672415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).