3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid

C12H15FO5S — CID 117468915

IUPAC3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)c(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO5S/c1-7(12(14)15)6-8-4-5-9(18-2)11(10(8)13)19(3,16)17/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyZAIMKYFWCMFORB-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.50
Rot. Bonds5

About 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid

3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid (PubChem CID 117468915) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
PubChem CID117468915
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)c(F)c1S(C)(=O)=O
InChIInChI=1S/C12H15FO5S/c1-7(12(14)15)6-8-4-5-9(18-2)11(10(8)13)19(3,16)17/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyZAIMKYFWCMFORB-UHFFFAOYSA-N
XLogP1.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
1-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethanol
CID 117373186
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-N-methylethanamine
CID 117407280
O-[2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412248
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
CID 84814594
3-(2-fluoro-3-hydroxy-6-methoxyphenyl)-2-methylpropanoic acid
CID 84792120
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 117398962

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid (CID 117468915) is 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)C(=O)O)c(F)c1S(C)(=O)=O.
What is the InChIKey of 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid?
The InChIKey is ZAIMKYFWCMFORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-7(12(14)15)6-8-4-5-9(18-2)11(10(8)13)19(3,16)17/h4-5,7H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid?
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid has a molecular weight of 290.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117468915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).