4-(4-methylsulfonylphenyl)-4-oxobutanoic acid

C11H12O5S — CID 603015

IUPAC4-(4-methylsulfonylphenyl)-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyLOIRMIGGBFNYOZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.14
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid

4-(4-methylsulfonylphenyl)-4-oxobutanoic acid (PubChem CID 603015) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-4-oxobutanoic acid
PubChem CID603015
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name4-(4-methylsulfonylphenyl)-4-oxobutanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyLOIRMIGGBFNYOZ-UHFFFAOYSA-N
XLogP1.14
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-Methanesulfonylbenzoic acid
CID 220380
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
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4-[4-(4-Methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
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2-(4-Benzoyl-benzenesulfonylmethyl)-5-phenyl-pentanoic acid
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2-Methanesulfonylbenzoic acid
CID 284342
3-(4-Methylthiobenzoyl)propionic acid
CID 2063715
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
4-(4-Fluorophenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 3468715

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid (CID 603015) is 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid is CS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid?
The InChIKey is LOIRMIGGBFNYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid?
4-(4-methylsulfonylphenyl)-4-oxobutanoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 603015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).