ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate

C14H17F3O4S — CID 58198697

IUPACethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O4S/c1-4-21-13(18)12(9(2)3)22(19,20)11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeySEYSKYYBVOMUHB-UHFFFAOYSA-N
MW338.35 g/mol
LogP3.07
Rot. Bonds5

About ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate

ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate (PubChem CID 58198697) has the molecular formula C14H17F3O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
PubChem CID58198697
Molecular FormulaC14H17F3O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Nameethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate
SMILESCCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O4S/c1-4-21-13(18)12(9(2)3)22(19,20)11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeySEYSKYYBVOMUHB-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 39660
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Ethyl 2-(4-phenylphenyl)sulfonylacetate
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Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
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Methyl 3-(4-methylphenyl)sulfonylpropanoate
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Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate?
The IUPAC name of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate (CID 58198697) is ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate?
The canonical SMILES for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate is CCOC(=O)C(C(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate?
The InChIKey is SEYSKYYBVOMUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4S/c1-4-21-13(18)12(9(2)3)22(19,20)11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate?
ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate has a molecular weight of 338.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanoate is sourced from PubChem (CID 58198697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).