ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate

C19H17F3O5S — CID 68792258

IUPACethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O5S/c1-3-27-18(24)16(13-5-4-6-14(11-13)19(20,21)22)17(23)12-7-9-15(10-8-12)28(2,25)26/h4-11,16H,3H2,1-2H3
InChIKeyLIVBAYRVNBLIIT-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.64
Rot. Bonds6

About ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate

ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 68792258) has the molecular formula C19H17F3O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID68792258
Molecular FormulaC19H17F3O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Nameethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3O5S/c1-3-27-18(24)16(13-5-4-6-14(11-13)19(20,21)22)17(23)12-7-9-15(10-8-12)28(2,25)26/h4-11,16H,3H2,1-2H3
InChIKeyLIVBAYRVNBLIIT-UHFFFAOYSA-N
XLogP3.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate (CID 68792258) is ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is LIVBAYRVNBLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5S/c1-3-27-18(24)16(13-5-4-6-14(11-13)19(20,21)22)17(23)12-7-9-15(10-8-12)28(2,25)26/h4-11,16H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate?
ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 414.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfonylphenyl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 68792258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).