2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid

C11H14O5S — CID 117399322

IUPAC2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-7(11(12)13)8-4-5-9(16-2)10(6-8)17(3,14)15/h4-7H,1-3H3,(H,12,13)
InChIKeyLMRVXGIFTVKGFO-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.29
Rot. Bonds4

About 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid

2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117399322) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
PubChem CID117399322
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C11H14O5S/c1-7(11(12)13)8-4-5-9(16-2)10(6-8)17(3,14)15/h4-7H,1-3H3,(H,12,13)
InChIKeyLMRVXGIFTVKGFO-UHFFFAOYSA-N
XLogP1.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
2-[3-(fluoromethyl)-4-methoxyphenyl]propanoic acid
CID 117302887
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
4-methoxy-3-methylsulfonylbenzoyl iodide
CID 137414165
(2S)-2-(5-chloro-6-methoxynaphthalen-2-yl)propanoic acid
CID 13075209
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
CID 102169358
5-(dihydroxymethyl)-2-methoxybenzenesulfonyl chloride
CID 134424202
amino-(2,5-dimethoxy-4-methylsulfonylphenyl)methanol
CID 116939710

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid (CID 117399322) is 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid is COc1ccc(C(C)C(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is LMRVXGIFTVKGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-7(11(12)13)8-4-5-9(16-2)10(6-8)17(3,14)15/h4-7H,1-3H3,(H,12,13).
What are the key properties of 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid?
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117399322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).