1,1,1-trifluoro-4-methylsulfonylbutane

C5H9F3O2S — CID 89466029

IUPAC1,1,1-trifluoro-4-methylsulfonylbutane
SMILESCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-11(9,10)4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyRYUCYGKGNFZICF-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.37
Rot. Bonds3

About 1,1,1-trifluoro-4-methylsulfonylbutane

1,1,1-trifluoro-4-methylsulfonylbutane (PubChem CID 89466029) has the molecular formula C5H9F3O2S and a molecular weight of 190.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylsulfonylbutane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylsulfonylbutane
PubChem CID89466029
Molecular FormulaC5H9F3O2S
Molecular Weight190.19 g/mol
Exact Mass190.03
IUPAC Name1,1,1-trifluoro-4-methylsulfonylbutane
SMILESCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C5H9F3O2S/c1-11(9,10)4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyRYUCYGKGNFZICF-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylsulfonylbutane?
The IUPAC name of 1,1,1-trifluoro-4-methylsulfonylbutane (CID 89466029) is 1,1,1-trifluoro-4-methylsulfonylbutane.
What is the SMILES notation for 1,1,1-trifluoro-4-methylsulfonylbutane?
The canonical SMILES for 1,1,1-trifluoro-4-methylsulfonylbutane is CS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylsulfonylbutane?
The InChIKey is RYUCYGKGNFZICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2S/c1-11(9,10)4-2-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methylsulfonylbutane?
1,1,1-trifluoro-4-methylsulfonylbutane has a molecular weight of 190.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylsulfonylbutane is sourced from PubChem (CID 89466029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).