3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid

C11H12O6S — CID 20771567

IUPAC3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O6S/c1-7-3-5-8(6-4-7)18(15,16)9(10(12)13)11(14)17-2/h3-6,9H,1-2H3,(H,12,13)
InChIKeyNFYLNAIGFKJUCS-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.39
Rot. Bonds4

About 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid

3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid (PubChem CID 20771567) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
PubChem CID20771567
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H12O6S/c1-7-3-5-8(6-4-7)18(15,16)9(10(12)13)11(14)17-2/h3-6,9H,1-2H3,(H,12,13)
InChIKeyNFYLNAIGFKJUCS-UHFFFAOYSA-N
XLogP0.39
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216505
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216507
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid (CID 20771567) is 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid is COC(=O)C(C(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid?
The InChIKey is NFYLNAIGFKJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-7-3-5-8(6-4-7)18(15,16)9(10(12)13)11(14)17-2/h3-6,9H,1-2H3,(H,12,13).
What are the key properties of 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid?
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid has a molecular weight of 272.28 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid is sourced from PubChem (CID 20771567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).