ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate

C12H13F3O4S — CID 23504088

IUPACethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)CC(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)8-10(9-6-4-3-5-7-9)20(17,18)12(13,14)15/h3-7,10H,2,8H2,1H3
InChIKeyINTBARQVKVRWKF-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.62
Rot. Bonds5

About ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate

ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate (PubChem CID 23504088) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
PubChem CID23504088
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Nameethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)CC(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-2-19-11(16)8-10(9-6-4-3-5-7-9)20(17,18)12(13,14)15/h3-7,10H,2,8H2,1H3
InChIKeyINTBARQVKVRWKF-UHFFFAOYSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate (CID 23504088) is ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate is CCOC(=O)CC(c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate?
The InChIKey is INTBARQVKVRWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-2-19-11(16)8-10(9-6-4-3-5-7-9)20(17,18)12(13,14)15/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate?
ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate has a molecular weight of 310.29 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 23504088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).