ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate

C13H15F3O4S — CID 64662891

IUPACethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4S/c1-3-11(12(17)20-4-2)21(18,19)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3
InChIKeyOVHPJVWKBWQJAR-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate

ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate (PubChem CID 64662891) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
PubChem CID64662891
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O4S/c1-3-11(12(17)20-4-2)21(18,19)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3
InChIKeyOVHPJVWKBWQJAR-UHFFFAOYSA-N
XLogP2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
CID 64662683
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate (CID 64662891) is ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate?
The InChIKey is OVHPJVWKBWQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-3-11(12(17)20-4-2)21(18,19)10-7-5-6-9(8-10)13(14,15)16/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate?
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate has a molecular weight of 324.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate is sourced from PubChem (CID 64662891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).