methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate

C5H7F3O5S — CID 139604101

IUPACmethyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-12-4(9)3(5(6,7)8)13-14(2,10)11/h3H,1-2H3
InChIKeyHEPAMTLCJDTSBJ-UHFFFAOYSA-N
MW236.17 g/mol
LogP0.07
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate

methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate (PubChem CID 139604101) has the molecular formula C5H7F3O5S and a molecular weight of 236.17 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
PubChem CID139604101
Molecular FormulaC5H7F3O5S
Molecular Weight236.17 g/mol
Exact Mass236.00
IUPAC Namemethyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
SMILESCOC(=O)C(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C5H7F3O5S/c1-12-4(9)3(5(6,7)8)13-14(2,10)11/h3H,1-2H3
InChIKeyHEPAMTLCJDTSBJ-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylsulfonyloxypropanoate
CID 11480830
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 7021217
methyl 2-bromo-2-(trifluoromethylsulfonylamino)acetate
CID 101265293
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
bis(2,2,2-trifluoroethyl) 2,3-bis(methylsulfonyloxy)butanedioate
CID 88550832
methyl 2-fluoro-2-fluorosulfonylacetate
CID 12779300
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate (CID 139604101) is methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate is COC(=O)C(OS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate?
The InChIKey is HEPAMTLCJDTSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O5S/c1-12-4(9)3(5(6,7)8)13-14(2,10)11/h3H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate?
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate has a molecular weight of 236.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 139604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).