methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate

C14H18O5S — CID 82550644

IUPACmethyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
SMILESCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)OC)cc1
InChIInChI=1S/C14H18O5S/c1-3-20(17,18)12-9-7-11(8-10-12)13(15)5-4-6-14(16)19-2/h7-10H,3-6H2,1-2H3
InChIKeyFRPYNUWMXFTEAQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.01
Rot. Bonds7

About methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate

methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate (PubChem CID 82550644) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
PubChem CID82550644
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
SMILESCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)OC)cc1
InChIInChI=1S/C14H18O5S/c1-3-20(17,18)12-9-7-11(8-10-12)13(15)5-4-6-14(16)19-2/h7-10H,3-6H2,1-2H3
InChIKeyFRPYNUWMXFTEAQ-UHFFFAOYSA-N
XLogP2.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
methyl 6-(4-methylsulfonylphenyl)sulfonylhexanoate
CID 74762740
1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
CID 98033361
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate (CID 82550644) is methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate is CCS(=O)(=O)c1ccc(C(=O)CCCC(=O)OC)cc1.
What is the InChIKey of methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate?
The InChIKey is FRPYNUWMXFTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-20(17,18)12-9-7-11(8-10-12)13(15)5-4-6-14(16)19-2/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate?
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate has a molecular weight of 298.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate is sourced from PubChem (CID 82550644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).