ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate

C13H15F3O4S — CID 57294427

IUPACethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4S/c1-2-20-12(17)11(21(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyCGHNLWWNLYVNJR-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.49
Rot. Bonds6

About ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate

ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate (PubChem CID 57294427) has the molecular formula C13H15F3O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate
PubChem CID57294427
Molecular FormulaC13H15F3O4S
Molecular Weight324.32 g/mol
Exact Mass324.06
IUPAC Nameethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O4S/c1-2-20-12(17)11(21(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKeyCGHNLWWNLYVNJR-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-[(2,4-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 22026127
Ethyl 6-[(2-fluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567325
Ethyl 6-[(2,3-difluorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567348
Ethyl 4,4-difluoro-4-phenylbutanoate
CID 67245996
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl (2R)-4-phenyl-2-((trifluoromethanesulfonyl)oxy)butanoate
CID 10860745
Benzenebutanoic acid, alpha,alpha-difluoro-, ethyl ester
CID 19983613
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248
Ethyl 2,2-difluoro-4-phenylpent-4-enoate
CID 166658571
Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
2-Phenylethyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158033

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The IUPAC name of ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate (CID 57294427) is ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate.
What is the SMILES notation for ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The canonical SMILES for ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate is CCOC(=O)C(CCc1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The InChIKey is CGHNLWWNLYVNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4S/c1-2-20-12(17)11(21(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3.
What are the key properties of ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate has a molecular weight of 324.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(trifluoromethylsulfonyl)butanoate is sourced from PubChem (CID 57294427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).