ethyl 3-(trifluoromethylsulfonyl)propanoate

C6H9F3O4S — CID 10900544

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

About ethyl 3-(trifluoromethylsulfonyl)propanoate

ethyl 3-(trifluoromethylsulfonyl)propanoate (PubChem CID 10900544) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is ethyl 3-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethylsulfonyl)propanoate
PubChem CID10900544
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Nameethyl 3-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-2-13-5(10)3-4-14(11,12)6(7,8)9/h2-4H2,1H3
InChIKeyNTYFKWGSQYRKQL-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of ethyl 3-(trifluoromethylsulfonyl)propanoate (CID 10900544) is ethyl 3-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for ethyl 3-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for ethyl 3-(trifluoromethylsulfonyl)propanoate is CCOC(=O)CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethylsulfonyl)propanoate?
The InChIKey is NTYFKWGSQYRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-2-13-5(10)3-4-14(11,12)6(7,8)9/h2-4H2,1H3.
What are the key properties of ethyl 3-(trifluoromethylsulfonyl)propanoate?
ethyl 3-(trifluoromethylsulfonyl)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 ethyl 3-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 10900544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).