[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate

C14H17F3O5S — CID 87738306

IUPAC[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H17F3O5S/c1-2-11(18)21-12-4-9-3-10(5-12)7-13(6-9,8-12)22-23(19,20)14(15,16)17/h2,9-10H,1,3-8H2
InChIKeyJSRFZTJYPCRZDL-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.67
Rot. Bonds4

About [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate

[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate (PubChem CID 87738306) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
PubChem CID87738306
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Name[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C14H17F3O5S/c1-2-11(18)21-12-4-9-3-10(5-12)7-13(6-9,8-12)22-23(19,20)14(15,16)17/h2,9-10H,1,3-8H2
InChIKeyJSRFZTJYPCRZDL-UHFFFAOYSA-N
XLogP2.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
CID 69220287
[3-(cyclohexyloxymethoxy)-1-adamantyl] prop-2-enoate
CID 59202575
(3-buta-1,3-dien-2-yloxy-5-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 88927997
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
1-adamantyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 175435402
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744
(5-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) prop-2-enoate
CID 154537210
(2-methylcyclohexyl) 2-[(3-prop-2-enoyloxy-1-adamantyl)oxy]propanoate
CID 68918425
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate?
The IUPAC name of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate (CID 87738306) is [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate?
The InChIKey is JSRFZTJYPCRZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-2-11(18)21-12-4-9-3-10(5-12)7-13(6-9,8-12)22-23(19,20)14(15,16)17/h2,9-10H,1,3-8H2.
What are the key properties of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate?
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate has a molecular weight of 354.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 87738306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).