3-(trifluoromethylsulfonyl)hexanoic acid

C7H11F3O4S — CID 87454737

IUPAC3-(trifluoromethylsulfonyl)hexanoic acid
SMILESCCCC(CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-3-5(4-6(11)12)15(13,14)7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyQTVKKNJIAUAPAO-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.56
Rot. Bonds5

About 3-(trifluoromethylsulfonyl)hexanoic acid

3-(trifluoromethylsulfonyl)hexanoic acid (PubChem CID 87454737) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)hexanoic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)hexanoic acid
PubChem CID87454737
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name3-(trifluoromethylsulfonyl)hexanoic acid
SMILESCCCC(CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c1-2-3-5(4-6(11)12)15(13,14)7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyQTVKKNJIAUAPAO-UHFFFAOYSA-N
XLogP1.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propylbutanedioic acid
CID 12648185
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
3-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83068407
2-amino-3-heptan-4-ylsulfonylpropanamide;2,2,2-trifluoroacetic acid
CID 87783313
3-hydroxyhexanoic acid;methane
CID 175209406
3-iodohexanoic acid
CID 18000330
calcium;hydride;3-sulfopentanoic acid
CID 174879904
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
CID 87454036
2-(trifluoromethyl)pentanoic acid
CID 20539748
octane-1,2,5,6-tetracarboxylic acid
CID 22439322
3-(ethylcarbamoyl)hexanoic acid
CID 112515142
2-hydroxypentanoic acid;3-hydroxypentanoic acid
CID 158404048

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)hexanoic acid?
The IUPAC name of 3-(trifluoromethylsulfonyl)hexanoic acid (CID 87454737) is 3-(trifluoromethylsulfonyl)hexanoic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)hexanoic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyl)hexanoic acid is CCCC(CC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)hexanoic acid?
The InChIKey is QTVKKNJIAUAPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c1-2-3-5(4-6(11)12)15(13,14)7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(trifluoromethylsulfonyl)hexanoic acid?
3-(trifluoromethylsulfonyl)hexanoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)hexanoic acid is sourced from PubChem (CID 87454737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).