3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

C12H15FO5S — CID 117468898

IUPAC3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(S(C)(=O)=O)c(F)c1O)C(=O)O
InChIInChI=1S/C12H15FO5S/c1-12(2,11(15)16)6-7-4-5-8(19(3,17)18)9(13)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyBTTNKTFJPRVSOI-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.59
Rot. Bonds4

About 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid

3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117468898) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117468898
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(S(C)(=O)=O)c(F)c1O)C(=O)O
InChIInChI=1S/C12H15FO5S/c1-12(2,11(15)16)6-7-4-5-8(19(3,17)18)9(13)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyBTTNKTFJPRVSOI-UHFFFAOYSA-N
XLogP1.59
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-amino-2-methylpropyl)-2-fluoro-3-methylsulfonylphenol
CID 117407300
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
6-(2-aminoethyl)-2-fluoro-3-methylsulfonylphenol
CID 117337806
2-fluoro-6-(3-hydroxypropyl)-3-methylsulfonylphenol
CID 117373166
2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
CID 117429237
2-fluoro-6-[(1-hydroxycyclopropyl)methyl]-3-methylsulfonylphenol
CID 117404537
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487920

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid (CID 117468898) is 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(S(C)(=O)=O)c(F)c1O)C(=O)O.
What is the InChIKey of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is BTTNKTFJPRVSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5S/c1-12(2,11(15)16)6-7-4-5-8(19(3,17)18)9(13)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid?
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 290.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117468898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).