2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid

C13H16O7S — CID 129239231

IUPAC2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid
SMILESCOc1cccc(C(C(=O)O)C(=O)OCCS(C)(=O)=O)c1
InChIInChI=1S/C13H16O7S/c1-19-10-5-3-4-9(8-10)11(12(14)15)13(16)20-6-7-21(2,17)18/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)
InChIKeyBDBJVCOCGBWTBZ-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.45
Rot. Bonds7

About 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid

2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid (PubChem CID 129239231) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid
PubChem CID129239231
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid
SMILESCOc1cccc(C(C(=O)O)C(=O)OCCS(C)(=O)=O)c1
InChIInChI=1S/C13H16O7S/c1-19-10-5-3-4-9(8-10)11(12(14)15)13(16)20-6-7-21(2,17)18/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)
InChIKeyBDBJVCOCGBWTBZ-UHFFFAOYSA-N
XLogP0.45
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-3-oxo-3-(1-phenylethoxy)propanoic acid
CID 129239076
2-(3-methoxyphenyl)-3-nitroso-3-oxopropanoic acid
CID 129239099
ethyl 2-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 68791197
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
CID 141007256
2-(3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 117242945
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
CID 117243551
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
methyl 3-methoxy-2-(3-methoxyphenyl)propanoate
CID 117243532

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid?
The IUPAC name of 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid (CID 129239231) is 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid is COc1cccc(C(C(=O)O)C(=O)OCCS(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid?
The InChIKey is BDBJVCOCGBWTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-19-10-5-3-4-9(8-10)11(12(14)15)13(16)20-6-7-21(2,17)18/h3-5,8,11H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid?
2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid has a molecular weight of 316.33 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-(2-methylsulfonylethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 129239231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).