ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate

C8H13F3O4S — CID 57425781

IUPACethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-3-15-7(12)6(2)16(13,14)5-4-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyXEHCXKMHUQDBFA-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.31
Rot. Bonds5

About ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate

ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate (PubChem CID 57425781) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate
PubChem CID57425781
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Nameethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-3-15-7(12)6(2)16(13,14)5-4-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyXEHCXKMHUQDBFA-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The IUPAC name of ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate (CID 57425781) is ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate.
What is the SMILES notation for ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The canonical SMILES for ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate is CCOC(=O)C(C)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The InChIKey is XEHCXKMHUQDBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-3-15-7(12)6(2)16(13,14)5-4-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate?
ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate has a molecular weight of 262.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,3-trifluoropropylsulfonyl)propanoate is sourced from PubChem (CID 57425781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).