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

C11H14O5S — CID 84806000

IUPAC3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O5S/c1-16-9-5-3-8(4-6-11(12)13)10(7-9)17(2,14)15/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKeyJNXBTESEEQFGBF-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.12
Rot. Bonds5

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

3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid (PubChem CID 84806000) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
PubChem CID84806000
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
SMILESCOc1ccc(CCC(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C11H14O5S/c1-16-9-5-3-8(4-6-11(12)13)10(7-9)17(2,14)15/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKeyJNXBTESEEQFGBF-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
CID 84806180

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid (CID 84806000) is 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid is COc1ccc(CCC(=O)O)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is JNXBTESEEQFGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-16-9-5-3-8(4-6-11(12)13)10(7-9)17(2,14)15/h3,5,7H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid?
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 84806000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).