methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate

C9H13F3O6S — CID 76786035

IUPACmethyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)C(CC1CCCO1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c1-16-8(13)7(5-6-3-2-4-17-6)18-19(14,15)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyUVBCNYPMJSSUSF-UHFFFAOYSA-N
MW306.26 g/mol
LogP0.96
Rot. Bonds5

About methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate

methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 76786035) has the molecular formula C9H13F3O6S and a molecular weight of 306.26 g/mol. Its IUPAC name is methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID76786035
Molecular FormulaC9H13F3O6S
Molecular Weight306.26 g/mol
Exact Mass306.04
IUPAC Namemethyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)C(CC1CCCO1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O6S/c1-16-8(13)7(5-6-3-2-4-17-6)18-19(14,15)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyUVBCNYPMJSSUSF-UHFFFAOYSA-N
XLogP0.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate 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

methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
methyl 2-cyclopropyl-2-(oxolan-2-ylmethylsulfonyl)acetate
CID 106493674
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 103493490
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
3-(oxan-3-yl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 91598779
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
CID 98124524
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
dipropan-2-yl 2-(oxolan-2-ylmethyl)propanedioate
CID 103972667
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate (CID 76786035) is methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate is COC(=O)C(CC1CCCO1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is UVBCNYPMJSSUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O6S/c1-16-8(13)7(5-6-3-2-4-17-6)18-19(14,15)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate?
methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 306.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxolan-2-yl)-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 76786035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).