(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid

C11H19F3O5S — CID 88706827

IUPAC(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid
SMILESCC[C@](CCC(C)(C)C)(OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O5S/c1-5-10(8(15)16,7-6-9(2,3)4)19-20(17,18)11(12,13)14/h5-7H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyJKTGZKKSSLNOCP-SNVBAGLBSA-N
MW320.33 g/mol
LogP2.91
Rot. Bonds6

About (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid

(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid (PubChem CID 88706827) has the molecular formula C11H19F3O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid
PubChem CID88706827
Molecular FormulaC11H19F3O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid
SMILESCC[C@](CCC(C)(C)C)(OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O5S/c1-5-10(8(15)16,7-6-9(2,3)4)19-20(17,18)11(12,13)14/h5-7H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeyJKTGZKKSSLNOCP-SNVBAGLBSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-5,5-dimethylhexanoic acid
CID 83855276
2-(3-carboxypentan-3-ylperoxy)-2-ethylbutanoic acid
CID 141153642
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
(1,3-difluoro-2-methylpropan-2-yl) trifluoromethanesulfonate
CID 86615366
2-fluoro-2-methylbutanoic acid
CID 11366977
(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777
2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
2,2-difluoro-2-fluorosulfonylacetic acid;2,2-dimethylundecane
CID 157183639
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461
2-methylbutan-2-ylsilyl trifluoromethanesulfonate
CID 175025137
2-ethoxy-2-propylpentanoic acid
CID 78969603
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid?
The IUPAC name of (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid (CID 88706827) is (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid.
What is the SMILES notation for (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid?
The canonical SMILES for (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid is CC[C@](CCC(C)(C)C)(OS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid?
The InChIKey is JKTGZKKSSLNOCP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H19F3O5S/c1-5-10(8(15)16,7-6-9(2,3)4)19-20(17,18)11(12,13)14/h5-7H2,1-4H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid?
(2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid has a molecular weight of 320.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoic acid is sourced from PubChem (CID 88706827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).