trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate

C10H15F3O5S — CID 151994272

IUPACtrifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)19(15,16)18-7-17-9(14)6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyUFIKMJKEHIBISM-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.32
Rot. Bonds5

About trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate

trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate (PubChem CID 151994272) has the molecular formula C10H15F3O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate.

Molecular Properties

Compound Nametrifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
PubChem CID151994272
Molecular FormulaC10H15F3O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Nametrifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O5S/c11-10(12,13)19(15,16)18-7-17-9(14)6-8-4-2-1-3-5-8/h8H,1-7H2
InChIKeyUFIKMJKEHIBISM-UHFFFAOYSA-N
XLogP2.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
(2-cyclohexylacetyl)oxymethyl 2-methylpropanoate
CID 121486100
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
cyanomethyl 2-cyclohexylacetate
CID 101408563
2-cyclohexylacetic acid;sulfuric acid
CID 174433718
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
CID 58100531
2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
CID 153456013
2-cyclopentyl-N-(trifluoromethylsulfonyl)acetamide
CID 155170690
2-cyclodecylacetamide
CID 150110792
(3,5-diaminophenyl)methyl 2-cyclohexylacetate
CID 89125069
[(3R)-piperidin-3-yl]methyl trifluoromethanesulfonate
CID 98057079

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate?
The IUPAC name of trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate (CID 151994272) is trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate.
What is the SMILES notation for trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate?
The canonical SMILES for trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate is O=C(CC1CCCCC1)OCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate?
The InChIKey is UFIKMJKEHIBISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5S/c11-10(12,13)19(15,16)18-7-17-9(14)6-8-4-2-1-3-5-8/h8H,1-7H2.
What are the key properties of trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate?
trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate has a molecular weight of 304.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate is sourced from PubChem (CID 151994272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).