ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate

C13H15FO5S — CID 103485771

IUPACethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-2-19-13(16)8-5-11(15)9-20(17,18)12-6-3-10(14)4-7-12/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDKYILZSGBAQTCE-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.51
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate

ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate (PubChem CID 103485771) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate
PubChem CID103485771
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Nameethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-2-19-13(16)8-5-11(15)9-20(17,18)12-6-3-10(14)4-7-12/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDKYILZSGBAQTCE-UHFFFAOYSA-N
XLogP1.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate (CID 103485771) is ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate is CCOC(=O)CCC(=O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate?
The InChIKey is DKYILZSGBAQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-2-19-13(16)8-5-11(15)9-20(17,18)12-6-3-10(14)4-7-12/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate?
ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate has a molecular weight of 302.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)sulfonyl-4-oxopentanoate is sourced from PubChem (CID 103485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).