1-(trifluoromethylsulfonyl)but-2-yne

C5H5F3O2S — CID 102376144

IUPAC1-(trifluoromethylsulfonyl)but-2-yne
SMILESCC#CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h4H2,1H3
InChIKeyLZHZYBJFKJRBSX-UHFFFAOYSA-N
MW186.15 g/mol
LogP0.94
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)but-2-yne

1-(trifluoromethylsulfonyl)but-2-yne (PubChem CID 102376144) has the molecular formula C5H5F3O2S and a molecular weight of 186.15 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)but-2-yne.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)but-2-yne
PubChem CID102376144
Molecular FormulaC5H5F3O2S
Molecular Weight186.15 g/mol
Exact Mass186.00
IUPAC Name1-(trifluoromethylsulfonyl)but-2-yne
SMILESCC#CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h4H2,1H3
InChIKeyLZHZYBJFKJRBSX-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Trifluoromethyl propyl sulfone
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1,1,1-Trifluoro-3-(methanesulfonyl)propane
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1-(Trifluoromethylsulfonyl)butane
CID 155936513
3,3-Difluoro-1-(propylsulfonyl)prop-1-yne
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2-Ethylsulfonyl-1,1,1-trifluoroethane
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1,1,1,2,2,3,3-Heptafluoro-4-methylsulfonylbutane
CID 20471430
1,1,1-Trifluoro-2-methylsulfonylethane
CID 20513524
4,4,4-Trifluorobutane-2-sulfonate
CID 22253508
2-(Trifluoromethanesulfonyl)propane
CID 22953754
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
CID 53746692

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)but-2-yne?
The IUPAC name of 1-(trifluoromethylsulfonyl)but-2-yne (CID 102376144) is 1-(trifluoromethylsulfonyl)but-2-yne.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)but-2-yne?
The canonical SMILES for 1-(trifluoromethylsulfonyl)but-2-yne is CC#CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)but-2-yne?
The InChIKey is LZHZYBJFKJRBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h4H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)but-2-yne?
1-(trifluoromethylsulfonyl)but-2-yne has a molecular weight of 186.15 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)but-2-yne is sourced from PubChem (CID 102376144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).