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

C8H11F6NO5S2 — CID 59672421

IUPAC1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15/h16H,1-5H2
InChIKeyYBKSESJMQIQYQG-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.69
Rot. Bonds7

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

1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine (PubChem CID 59672421) has the molecular formula C8H11F6NO5S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
PubChem CID59672421
Molecular FormulaC8H11F6NO5S2
Molecular Weight379.30 g/mol
Exact Mass379.00
IUPAC Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15/h16H,1-5H2
InChIKeyYBKSESJMQIQYQG-UHFFFAOYSA-N
XLogP2.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.69
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]sulfonylpiperidine?
The IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine (CID 59672421) is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine.
What is the SMILES notation for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine?
The canonical SMILES for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine is O=S(=O)(N1CCCCC1)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]sulfonylpiperidine?
The InChIKey is YBKSESJMQIQYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)21-20-19-16)8(13,14)22(17,18)15-4-2-1-3-5-15/h16H,1-5H2.
What are the key properties of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine?
1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine has a molecular weight of 379.30 g/mol, XLogP of 2.69, 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]sulfonylpiperidine is sourced from PubChem (CID 59672421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).