5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid

C14H18O5S — CID 82550629

IUPAC5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
SMILESCCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-2-10-20(18,19)12-8-6-11(7-9-12)13(15)4-3-5-14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17)
InChIKeyREMWDENJGFVGDB-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.31
Rot. Bonds8

About 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid

5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid (PubChem CID 82550629) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
PubChem CID82550629
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
SMILESCCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-2-10-20(18,19)12-8-6-11(7-9-12)13(15)4-3-5-14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17)
InChIKeyREMWDENJGFVGDB-UHFFFAOYSA-N
XLogP2.31
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
CID 82165399
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
1-(3-propylsulfonylphenyl)pentan-1-one
CID 83957480
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid?
The IUPAC name of 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid (CID 82550629) is 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid is CCCS(=O)(=O)c1ccc(C(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid?
The InChIKey is REMWDENJGFVGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-2-10-20(18,19)12-8-6-11(7-9-12)13(15)4-3-5-14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17).
What are the key properties of 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid?
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid has a molecular weight of 298.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid is sourced from PubChem (CID 82550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).