4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid

C12H12O7S — CID 82165399

IUPAC4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H12O7S/c13-10(5-6-11(14)15)8-1-3-9(4-2-8)20(18,19)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyFZZRZEIJHIEFJT-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.59
Rot. Bonds7

About 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid

4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid (PubChem CID 82165399) has the molecular formula C12H12O7S and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
PubChem CID82165399
Molecular FormulaC12H12O7S
Molecular Weight300.29 g/mol
Exact Mass300.03
IUPAC Name4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C12H12O7S/c13-10(5-6-11(14)15)8-1-3-9(4-2-8)20(18,19)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyFZZRZEIJHIEFJT-UHFFFAOYSA-N
XLogP0.59
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
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CID 89129165
CID 89129165
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
3-(4-benzoylphenyl)sulfonylpropanoic acid
CID 18533027
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
3-[4-[4-(2-carboxyethylsulfonyl)phenyl]phenyl]sulfonylpropanoic acid
CID 2192651
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
4-[4-[[2,4-bis(methoxycarbonyl)-1H-pyrrol-3-yl]sulfamoyl]phenyl]-4-oxobutanoic acid
CID 99794663

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid (CID 82165399) is 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid?
The InChIKey is FZZRZEIJHIEFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7S/c13-10(5-6-11(14)15)8-1-3-9(4-2-8)20(18,19)7-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid?
4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid has a molecular weight of 300.29 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 82165399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).