ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate

C13H14F2O5S — CID 103485784

IUPACethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H14F2O5S/c1-2-20-13(17)6-4-10(16)8-21(18,19)12-5-3-9(14)7-11(12)15/h3,5,7H,2,4,6,8H2,1H3
InChIKeyBVOYGUDFWSMJFD-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.65
Rot. Bonds7

About ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate

ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate (PubChem CID 103485784) has the molecular formula C13H14F2O5S and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate
PubChem CID103485784
Molecular FormulaC13H14F2O5S
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Nameethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H14F2O5S/c1-2-20-13(17)6-4-10(16)8-21(18,19)12-5-3-9(14)7-11(12)15/h3,5,7H,2,4,6,8H2,1H3
InChIKeyBVOYGUDFWSMJFD-UHFFFAOYSA-N
XLogP1.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate (CID 103485784) is ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate is CCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate?
The InChIKey is BVOYGUDFWSMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5S/c1-2-20-13(17)6-4-10(16)8-21(18,19)12-5-3-9(14)7-11(12)15/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate?
ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate has a molecular weight of 320.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-difluorophenyl)sulfonyl-4-oxopentanoate is sourced from PubChem (CID 103485784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).