1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine

C13H20F6N2O5S2 — CID 89349426

IUPAC1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine
SMILESO=S(=O)(N1CCC(N2CCCCC2)CC1)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C13H20F6N2O5S2/c14-11(15,12(16,17)27-26-25-22)13(18,19)28(23,24)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10,22H,1-9H2
InChIKeyYUWAVDIZARGTTO-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.16
Rot. Bonds8

About 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine

1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine (PubChem CID 89349426) has the molecular formula C13H20F6N2O5S2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine
PubChem CID89349426
Molecular FormulaC13H20F6N2O5S2
Molecular Weight462.43 g/mol
Exact Mass462.07
IUPAC Name1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine
SMILESO=S(=O)(N1CCC(N2CCCCC2)CC1)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C13H20F6N2O5S2/c14-11(15,12(16,17)27-26-25-22)13(18,19)28(23,24)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10,22H,1-9H2
InChIKeyYUWAVDIZARGTTO-UHFFFAOYSA-N
XLogP3.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
1-cyclopropylpiperidine;2,2,2-trifluoroacetic acid
CID 71116090
2,2,2-trifluoro-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 24744899
1-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpiperazine
CID 61243717
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
CID 126638181
tert-butyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpiperidine-1-carboxylate
CID 167801897
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
CID 58616489
1-cyclopropylpiperidine
CID 10909573

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine?
The IUPAC name of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine (CID 89349426) is 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine.
What is the SMILES notation for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine?
The canonical SMILES for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine is O=S(=O)(N1CCC(N2CCCCC2)CC1)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]sulfonyl-4-piperidin-1-ylpiperidine?
The InChIKey is YUWAVDIZARGTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6N2O5S2/c14-11(15,12(16,17)27-26-25-22)13(18,19)28(23,24)21-8-4-10(5-9-21)20-6-2-1-3-7-20/h10,22H,1-9H2.
What are the key properties of 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine?
1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine has a molecular weight of 462.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2,2,3,3-hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonyl-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 89349426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).