ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate

C13H16F3NO4S — CID 58198359

IUPACethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3NO4S/c1-4-21-12(18)11(8(2)3)22(19,20)10-6-5-9(7-17-10)13(14,15)16/h5-8,11H,4H2,1-3H3
InChIKeyUGYMBFJVZBZFTL-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.46
Rot. Bonds5

About ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate

ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate (PubChem CID 58198359) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate
PubChem CID58198359
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Nameethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H16F3NO4S/c1-4-21-12(18)11(8(2)3)22(19,20)10-6-5-9(7-17-10)13(14,15)16/h5-8,11H,4H2,1-3H3
InChIKeyUGYMBFJVZBZFTL-UHFFFAOYSA-N
XLogP2.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate (CID 58198359) is ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate is CCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate?
The InChIKey is UGYMBFJVZBZFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-4-21-12(18)11(8(2)3)22(19,20)10-6-5-9(7-17-10)13(14,15)16/h5-8,11H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate?
ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate has a molecular weight of 339.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoate is sourced from PubChem (CID 58198359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).