3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid

C10H11FO5S — CID 117409765

IUPAC3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(=O)O)c(O)c1F
InChIInChI=1S/C10H11FO5S/c1-17(15,16)7-4-2-6(3-5-8(12)13)10(14)9(7)11/h2,4,14H,3,5H2,1H3,(H,12,13)
InChIKeyAXSSBZBGLBQYEL-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.95
Rot. Bonds4

About 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid

3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117409765) has the molecular formula C10H11FO5S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
PubChem CID117409765
Molecular FormulaC10H11FO5S
Molecular Weight262.26 g/mol
Exact Mass262.03
IUPAC Name3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(=O)O)c(O)c1F
InChIInChI=1S/C10H11FO5S/c1-17(15,16)7-4-2-6(3-5-8(12)13)10(14)9(7)11/h2,4,14H,3,5H2,1H3,(H,12,13)
InChIKeyAXSSBZBGLBQYEL-UHFFFAOYSA-N
XLogP0.95
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoethyl)-2-fluoro-3-methylsulfonylphenol
CID 117337806
2-fluoro-6-(3-hydroxypropyl)-3-methylsulfonylphenol
CID 117373166
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591
6-(2-amino-2-methylpropyl)-2-fluoro-3-methylsulfonylphenol
CID 117407300
2-fluoro-6-[(1-hydroxycyclopropyl)methyl]-3-methylsulfonylphenol
CID 117404537
2-fluoro-3-methylsulfonyl-6-(2-piperazin-1-ylethyl)phenol
CID 117487132
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117474669
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid (CID 117409765) is 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(CCC(=O)O)c(O)c1F.
What is the InChIKey of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is AXSSBZBGLBQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO5S/c1-17(15,16)7-4-2-6(3-5-8(12)13)10(14)9(7)11/h2,4,14H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.95, 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)propanoic acid is sourced from PubChem (CID 117409765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).