[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C9H12F9N3O6S3 — CID 59302260

IUPAC[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCN1CC[NH+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F9N3O6S3/c1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2-5H2,1H3/q-1/p+1
InChIKeySWHHQGMCXBLXKN-UHFFFAOYSA-O
MW525.39 g/mol
LogP-0.48
Rot. Bonds7

About [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 59302260) has the molecular formula C9H12F9N3O6S3 and a molecular weight of 525.39 g/mol. Its IUPAC name is [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID59302260
Molecular FormulaC9H12F9N3O6S3
Molecular Weight525.39 g/mol
Exact Mass524.97
IUPAC Name[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCN1CC[NH+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F9N3O6S3/c1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2-5H2,1H3/q-1/p+1
InChIKeySWHHQGMCXBLXKN-UHFFFAOYSA-O
XLogP-0.48
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 59302260) is [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CN1CC[NH+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is SWHHQGMCXBLXKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11F9N3O6S3/c1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2-5H2,1H3/q-1/p+1.
What are the key properties of [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 525.39 g/mol, XLogP of -0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-ium-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 59302260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).