methyl 2-(trifluoromethylsulfonyloxy)propanoate

C5H7F3O5S — CID 13388929

IUPACmethyl 2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-3(4(9)12-2)13-14(10,11)5(6,7)8/h3H,1-2H3
InChIKeyGAIWVDWTECBESF-UHFFFAOYSA-N
MW236.17 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-(trifluoromethylsulfonyloxy)propanoate

methyl 2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 13388929) has the molecular formula C5H7F3O5S and a molecular weight of 236.17 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID13388929
Molecular FormulaC5H7F3O5S
Molecular Weight236.17 g/mol
Exact Mass236.00
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-3(4(9)12-2)13-14(10,11)5(6,7)8/h3H,1-2H3
InChIKeyGAIWVDWTECBESF-UHFFFAOYSA-N
XLogP0.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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

[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
CID 58280565
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
methyl 2-methylsulfonyloxypropanoate
CID 11480830
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
propan-2-yl trifluoromethanesulfonate
CID 10877967
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
CID 59544976
methyl (2R)-5,5-dimethyl-2-(trifluoromethylsulfonyloxy)hexanoate
CID 167496461
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
CID 165125433
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
ethyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 85433534
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)propanoate (CID 13388929) is methyl 2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)propanoate is COC(=O)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is GAIWVDWTECBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O5S/c1-3(4(9)12-2)13-14(10,11)5(6,7)8/h3H,1-2H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)propanoate?
methyl 2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 236.17 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 13388929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).