(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate

C8H13F3O4S — CID 118032997

IUPAC(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate
SMILESCCCC(=O)OCC(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C8H13F3O4S/c1-3-4-7(12)15-5-6(9)8(10,11)16(2,13)14/h6H,3-5H2,1-2H3
InChIKeyYHZBGJGIRMLYHK-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.31
Rot. Bonds6

About (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate

(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate (PubChem CID 118032997) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate.

Molecular Properties

Compound Name(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate
PubChem CID118032997
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate
SMILESCCCC(=O)OCC(F)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C8H13F3O4S/c1-3-4-7(12)15-5-6(9)8(10,11)16(2,13)14/h6H,3-5H2,1-2H3
InChIKeyYHZBGJGIRMLYHK-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate?
The IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate (CID 118032997) is (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate.
What is the SMILES notation for (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate?
The canonical SMILES for (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate is CCCC(=O)OCC(F)C(F)(F)S(C)(=O)=O.
What is the InChIKey of (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate?
The InChIKey is YHZBGJGIRMLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-3-4-7(12)15-5-6(9)8(10,11)16(2,13)14/h6H,3-5H2,1-2H3.
What are the key properties of (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate?
(2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate has a molecular weight of 262.25 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trifluoro-3-methylsulfonylpropyl) butanoate is sourced from PubChem (CID 118032997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).