ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

C18H16F2O5S — CID 68791414

IUPACethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O5S/c1-3-25-18(22)16(12-6-9-14(19)15(20)10-12)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3
InChIKeyACJWWHINGSYQBO-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate

ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (PubChem CID 68791414) has the molecular formula C18H16F2O5S and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
PubChem CID68791414
Molecular FormulaC18H16F2O5S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Nameethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2O5S/c1-3-25-18(22)16(12-6-9-14(19)15(20)10-12)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3
InChIKeyACJWWHINGSYQBO-UHFFFAOYSA-N
XLogP2.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.90
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 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate (CID 68791414) is ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is CCOC(=O)C(C(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
The InChIKey is ACJWWHINGSYQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O5S/c1-3-25-18(22)16(12-6-9-14(19)15(20)10-12)17(21)11-4-7-13(8-5-11)26(2,23)24/h4-10,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate?
ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate has a molecular weight of 382.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate is sourced from PubChem (CID 68791414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).