4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde

C9H12F6N2O5S2 — CID 88542743

IUPAC4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H12F6N2O5S2/c1-23(19,20)8(12,13)7(10,11)9(14,15)24(21,22)17-4-2-16(6-18)3-5-17/h6H,2-5H2,1H3
InChIKeyWEOUBKDIPAIHIZ-UHFFFAOYSA-N
MW406.33 g/mol
LogP-0.04
Rot. Bonds6

About 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde

4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 88542743) has the molecular formula C9H12F6N2O5S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID88542743
Molecular FormulaC9H12F6N2O5S2
Molecular Weight406.33 g/mol
Exact Mass406.01
IUPAC Name4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
SMILESCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C=O)CC1
InChIInChI=1S/C9H12F6N2O5S2/c1-23(19,20)8(12,13)7(10,11)9(14,15)24(21,22)17-4-2-16(6-18)3-5-17/h6H,2-5H2,1H3
InChIKeyWEOUBKDIPAIHIZ-UHFFFAOYSA-N
XLogP-0.04
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1,1,2,2,3,3-Hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone
CID 88919305
1-[4-(3-Ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
CID 89032141
1-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-(2,2,2-trifluoroethyl)piperazine
CID 118029358
4-(3,3,3-Trifluoropropylsulfonyl)piperazine-1-carbaldehyde
CID 118273770
1-[4-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone
CID 122435382
4-(1,1,2,2,3,3-Hexafluoro-3-methanidylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde
CID 123483820
1-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonyl-4-methylpiperazine
CID 147983689
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperazine-1-carbaldehyde
CID 153691263

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde (CID 88542743) is 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde is CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is WEOUBKDIPAIHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6N2O5S2/c1-23(19,20)8(12,13)7(10,11)9(14,15)24(21,22)17-4-2-16(6-18)3-5-17/h6H,2-5H2,1H3.
What are the key properties of 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde?
4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 406.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 88542743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).