methyl 3-(trifluoromethylsulfonyl)propanoate

C5H7F3O4S — CID 122163754

IUPACmethyl 3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-12-4(9)2-3-13(10,11)5(6,7)8/h2-3H2,1H3
InChIKeyOLBDOWNIGHPOTJ-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.48
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyl)propanoate

methyl 3-(trifluoromethylsulfonyl)propanoate (PubChem CID 122163754) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyl)propanoate
PubChem CID122163754
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Namemethyl 3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-12-4(9)2-3-13(10,11)5(6,7)8/h2-3H2,1H3
InChIKeyOLBDOWNIGHPOTJ-UHFFFAOYSA-N
XLogP0.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-methoxysulfonylpropanoate
CID 11019488
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 4-(4,4,4-trifluorobutan-2-ylsulfamoyl)butanoate
CID 104854823
methyl 4-(2,2,2-trifluoroethylsulfamoyl)butanoate
CID 61460318
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyl)propanoate (CID 122163754) is methyl 3-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyl)propanoate is COC(=O)CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyl)propanoate?
The InChIKey is OLBDOWNIGHPOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-12-4(9)2-3-13(10,11)5(6,7)8/h2-3H2,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfonyl)propanoate?
methyl 3-(trifluoromethylsulfonyl)propanoate has a molecular weight of 220.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 122163754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).