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

C15H16F6O5S — CID 87739419

IUPAC[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2)C(F)(F)F
InChIInChI=1S/C15H16F6O5S/c1-8(14(16,17)18)11(22)25-12-3-9-2-10(4-12)6-13(5-9,7-12)26-27(23,24)15(19,20)21/h9-10H,1-7H2
InChIKeyKRQLOGWGNNFQRW-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.61
Rot. Bonds4

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

[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87739419) has the molecular formula C15H16F6O5S and a molecular weight of 422.34 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87739419
Molecular FormulaC15H16F6O5S
Molecular Weight422.34 g/mol
Exact Mass422.06
IUPAC Name[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2)C(F)(F)F
InChIInChI=1S/C15H16F6O5S/c1-8(14(16,17)18)11(22)25-12-3-9-2-10(4-12)6-13(5-9,7-12)26-27(23,24)15(19,20)21/h9-10H,1-7H2
InChIKeyKRQLOGWGNNFQRW-UHFFFAOYSA-N
XLogP3.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.61
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'}

Analyze [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(trifluoromethylsulfonyloxy)-1-adamantyl] prop-2-enoate
CID 87738306
(3-hydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23593430
[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
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate
CID 87739113
[3-(sulfanylmethyl)-1-adamantyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 87739568
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate (CID 87739419) is [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)C(F)(F)F)(C3)C2)C(F)(F)F.
What is the InChIKey of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KRQLOGWGNNFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O5S/c1-8(14(16,17)18)11(22)25-12-3-9-2-10(4-12)6-13(5-9,7-12)26-27(23,24)15(19,20)21/h9-10H,1-7H2.
What are the key properties of [3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 422.34 g/mol, XLogP of 3.61, 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] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87739419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).