3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid

C11H12F2O5S — CID 117474660

IUPAC3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1O)C(=O)O
InChIInChI=1S/C11H12F2O5S/c1-5(11(15)16)3-6-4-7(12)10(19(2,17)18)8(13)9(6)14/h4-5,14H,3H2,1-2H3,(H,15,16)
InChIKeyYXFZZJPLOOSTDD-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.34
Rot. Bonds4

About 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid

3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid (PubChem CID 117474660) has the molecular formula C11H12F2O5S and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
PubChem CID117474660
Molecular FormulaC11H12F2O5S
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Name3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1O)C(=O)O
InChIInChI=1S/C11H12F2O5S/c1-5(11(15)16)3-6-4-7(12)10(19(2,17)18)8(13)9(6)14/h4-5,14H,3H2,1-2H3,(H,15,16)
InChIKeyYXFZZJPLOOSTDD-UHFFFAOYSA-N
XLogP1.34
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117445810
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117474669
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117475605
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
6-(1-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380581
3-(5-fluoro-2,4-dimethylphenyl)-2-methylpropanoic acid
CID 84781211
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid (CID 117474660) is 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid is CC(Cc1cc(F)c(S(C)(=O)=O)c(F)c1O)C(=O)O.
What is the InChIKey of 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid?
The InChIKey is YXFZZJPLOOSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-5(11(15)16)3-6-4-7(12)10(19(2,17)18)8(13)9(6)14/h4-5,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid?
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117474660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).