1-(trifluoromethylsulfonyl)butane

C5H9F3O2S — CID 3744093

IUPAC1-(trifluoromethylsulfonyl)butane
SMILESCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2-4H2,1H3
InChIKeyRHXZKHINDIVVOC-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.72
Rot. Bonds3

About 1-(trifluoromethylsulfonyl)butane

1-(trifluoromethylsulfonyl)butane (PubChem CID 3744093) has the molecular formula C5H9F3O2S and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)butane
PubChem CID3744093
Molecular FormulaC5H9F3O2S
Molecular Weight190.19 g/mol
Exact Mass190.03
IUPAC Name1-(trifluoromethylsulfonyl)butane
SMILESCCCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2-4H2,1H3
InChIKeyRHXZKHINDIVVOC-UHFFFAOYSA-N
XLogP1.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)butane?
The IUPAC name of 1-(trifluoromethylsulfonyl)butane (CID 3744093) is 1-(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)butane?
The canonical SMILES for 1-(trifluoromethylsulfonyl)butane is CCCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)butane?
The InChIKey is RHXZKHINDIVVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2S/c1-2-3-4-11(9,10)5(6,7)8/h2-4H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)butane?
1-(trifluoromethylsulfonyl)butane has a molecular weight of 190.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 3744093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).