(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite

C8H11F6NO5S2 — CID 59611901

IUPAC(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite
SMILESO=S(O)OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)20-21(16)17)8(13,14)22(18,19)15-4-2-1-3-5-15/h1-5H2,(H,16,17)
InChIKeySNYPWNWVQFROIC-UHFFFAOYSA-N
MW379.30 g/mol
LogP1.78
Rot. Bonds6

About (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite

(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite (PubChem CID 59611901) has the molecular formula C8H11F6NO5S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite.

Molecular Properties

Compound Name(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite
PubChem CID59611901
Molecular FormulaC8H11F6NO5S2
Molecular Weight379.30 g/mol
Exact Mass379.00
IUPAC Name(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite
SMILESO=S(O)OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)20-21(16)17)8(13,14)22(18,19)15-4-2-1-3-5-15/h1-5H2,(H,16,17)
InChIKeySNYPWNWVQFROIC-UHFFFAOYSA-N
XLogP1.78
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 57981554
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 57981555
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonyl-N-(trifluoromethyl)propane-1-sulfonamide
CID 58031149
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)piperidine
CID 58108244
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)piperidine
CID 58240386
1,1,2,2,3,3-hexafluoro-N-methyl-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 58240456
1-(1,1,2,2,3,3-Hexafluoropentylsulfonyl)piperidine
CID 58291401
1-[[Difluoro(trioxidanylsulfanyl)methoxy]-difluoromethyl]sulfonylpiperidine
CID 58961981
1-(1,1,2,2,3,3-Hexafluoro-3-methoxyperoxysulfanylpropyl)sulfonylpiperidine
CID 58997826

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite?
The IUPAC name of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite (CID 59611901) is (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite.
What is the SMILES notation for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite?
The canonical SMILES for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite is O=S(O)OC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite?
The InChIKey is SNYPWNWVQFROIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO5S2/c9-6(10,7(11,12)20-21(16)17)8(13,14)22(18,19)15-4-2-1-3-5-15/h1-5H2,(H,16,17).
What are the key properties of (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite?
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite has a molecular weight of 379.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite is sourced from PubChem (CID 59611901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).