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

C11H12F2O5S — CID 117474669

IUPAC4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1c(F)cc(CCCC(=O)O)c(O)c1F
InChIInChI=1S/C11H12F2O5S/c1-19(17,18)11-7(12)5-6(10(16)9(11)13)3-2-4-8(14)15/h5,16H,2-4H2,1H3,(H,14,15)
InChIKeyNEHZSVBBQKLMRP-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.48
Rot. Bonds5

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

4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117474669) has the molecular formula C11H12F2O5S and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
PubChem CID117474669
Molecular FormulaC11H12F2O5S
Molecular Weight294.27 g/mol
Exact Mass294.04
IUPAC Name4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1c(F)cc(CCCC(=O)O)c(O)c1F
InChIInChI=1S/C11H12F2O5S/c1-19(17,18)11-7(12)5-6(10(16)9(11)13)3-2-4-8(14)15/h5,16H,2-4H2,1H3,(H,14,15)
InChIKeyNEHZSVBBQKLMRP-UHFFFAOYSA-N
XLogP1.48
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
2,4-difluoro-3-methylsulfonyl-6-(piperidin-4-ylmethyl)phenol
CID 117490642
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
4-(5-bromo-2,3-difluoro-4-hydroxyphenyl)butanoic acid
CID 117475596
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
4-(5-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904474
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid (CID 117474669) is 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1c(F)cc(CCCC(=O)O)c(O)c1F.
What is the InChIKey of 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is NEHZSVBBQKLMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O5S/c1-19(17,18)11-7(12)5-6(10(16)9(11)13)3-2-4-8(14)15/h5,16H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117474669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).