3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid

C10H10F2O4S — CID 117414591

IUPAC3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cc(F)cc(CCC(=O)O)c1F
InChIInChI=1S/C10H10F2O4S/c1-17(15,16)8-5-7(11)4-6(10(8)12)2-3-9(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyWDUIUDVLXMYBIO-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.39
Rot. Bonds4

About 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid

3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117414591) has the molecular formula C10H10F2O4S and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
PubChem CID117414591
Molecular FormulaC10H10F2O4S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cc(F)cc(CCC(=O)O)c1F
InChIInChI=1S/C10H10F2O4S/c1-17(15,16)8-5-7(11)4-6(10(8)12)2-3-9(13)14/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyWDUIUDVLXMYBIO-UHFFFAOYSA-N
XLogP1.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
1-(2,5-difluoro-3-methylsulfonylphenyl)propan-2-ol
CID 117378627
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
2-amino-2-(2,5-difluoro-3-methylsulfonylphenyl)acetic acid
CID 117416606
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-[2,3-difluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]propanoic acid
CID 159449038
4-[(2,5-difluoro-3-methylsulfonylphenyl)methyl]piperidine
CID 117467494
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
CID 117367420
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
CID 117409770

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid (CID 117414591) is 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cc(F)cc(CCC(=O)O)c1F.
What is the InChIKey of 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is WDUIUDVLXMYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O4S/c1-17(15,16)8-5-7(11)4-6(10(8)12)2-3-9(13)14/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid?
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid has a molecular weight of 264.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117414591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).