trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate

C8H9F9N2O7S3 — CID 134286034

IUPACtrifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F9N2O7S3/c9-5(10,6(11,12)27(20,21)19-3-1-18-2-4-19)7(13,14)28(22,23)26-29(24,25)8(15,16)17/h18H,1-4H2
InChIKeyLUYKTSNIWRWYNW-UHFFFAOYSA-N
MW512.35 g/mol
LogP0.24
Rot. Bonds7

About trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate

trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate (PubChem CID 134286034) has the molecular formula C8H9F9N2O7S3 and a molecular weight of 512.35 g/mol. Its IUPAC name is trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
PubChem CID134286034
Molecular FormulaC8H9F9N2O7S3
Molecular Weight512.35 g/mol
Exact Mass511.94
IUPAC Nametrifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C8H9F9N2O7S3/c9-5(10,6(11,12)27(20,21)19-3-1-18-2-4-19)7(13,14)28(22,23)26-29(24,25)8(15,16)17/h18H,1-4H2
InChIKeyLUYKTSNIWRWYNW-UHFFFAOYSA-N
XLogP0.24
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethylsulfonyl)piperazine
CID 18690833
1-(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
CID 175452379
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperazine;1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-4-propylpiperazine
CID 163642411
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
1-tert-butylsulfonyl-1,4-diazepane
CID 63687283
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-thiol
CID 89345835
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
2-methyl-2-piperazin-1-ylsulfonylpropanal
CID 115032123
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;triphenylphosphane
CID 171922818
(methyldisulfanyl)methane;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 23649989
piperazine-1-sulfonamide;hydrochloride
CID 67467256

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate (CID 134286034) is trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate is O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate?
The InChIKey is LUYKTSNIWRWYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9N2O7S3/c9-5(10,6(11,12)27(20,21)19-3-1-18-2-4-19)7(13,14)28(22,23)26-29(24,25)8(15,16)17/h18H,1-4H2.
What are the key properties of trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate?
trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate has a molecular weight of 512.35 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 134286034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).