2-(trifluoromethylsulfonyl)ethyl propanoate

C6H9F3O4S — CID 174567450

IUPAC2-(trifluoromethylsulfonyl)ethyl propanoate
SMILESCCC(=O)OCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-2-5(10)13-3-4-14(11,12)6(7,8)9/h2-4H2,1H3
InChIKeyATVWXUPDESIBFV-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.87
Rot. Bonds4

About 2-(trifluoromethylsulfonyl)ethyl propanoate

2-(trifluoromethylsulfonyl)ethyl propanoate (PubChem CID 174567450) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)ethyl propanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)ethyl propanoate
PubChem CID174567450
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name2-(trifluoromethylsulfonyl)ethyl propanoate
SMILESCCC(=O)OCCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-2-5(10)13-3-4-14(11,12)6(7,8)9/h2-4H2,1H3
InChIKeyATVWXUPDESIBFV-UHFFFAOYSA-N
XLogP0.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-propanoyloxyethanesulfonate
CID 172853744
3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
2-(2,2,2-trifluoroethoxy)ethyl propanoate
CID 88537636
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754
2-propanoyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 163957916
1,2-bis(trifluoromethylsulfonyl)ethane
CID 141114696
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
CID 172853862
CID 172853862
2-aminoethyl propanoate;zinc
CID 175266115
2-tellanylethyl propanoate
CID 174440561
propanoyloxymethanesulfonic acid
CID 151221600

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)ethyl propanoate?
The IUPAC name of 2-(trifluoromethylsulfonyl)ethyl propanoate (CID 174567450) is 2-(trifluoromethylsulfonyl)ethyl propanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)ethyl propanoate?
The canonical SMILES for 2-(trifluoromethylsulfonyl)ethyl propanoate is CCC(=O)OCCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)ethyl propanoate?
The InChIKey is ATVWXUPDESIBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-2-5(10)13-3-4-14(11,12)6(7,8)9/h2-4H2,1H3.
What are the key properties of 2-(trifluoromethylsulfonyl)ethyl propanoate?
2-(trifluoromethylsulfonyl)ethyl propanoate has a molecular weight of 234.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)ethyl propanoate is sourced from PubChem (CID 174567450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).