ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

C11H12F3NO4S — CID 3775621

IUPACethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-3-19-10(16)7(2)20(17,18)9-5-4-8(6-15-9)11(12,13)14/h4-7H,3H2,1-2H3
InChIKeyHOJRUUBKFOZEKQ-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.83
Rot. Bonds4

About ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (PubChem CID 3775621) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
PubChem CID3775621
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Nameethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-3-19-10(16)7(2)20(17,18)9-5-4-8(6-15-9)11(12,13)14/h4-7H,3H2,1-2H3
InChIKeyHOJRUUBKFOZEKQ-UHFFFAOYSA-N
XLogP1.83
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (CID 3775621) is ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is CCOC(=O)C(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is HOJRUUBKFOZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-3-19-10(16)7(2)20(17,18)9-5-4-8(6-15-9)11(12,13)14/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 311.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 3775621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).