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

C10H11FO4S — CID 84803162

IUPAC3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(=O)O)cc1F
InChIInChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyPSYGYLNGQJNSNL-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.25
Rot. Bonds4

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

3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid (PubChem CID 84803162) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
PubChem CID84803162
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(CCC(=O)O)cc1F
InChIInChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKeyPSYGYLNGQJNSNL-UHFFFAOYSA-N
XLogP1.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
CID 174530184
(3-fluoro-4-methylsulfonylphenyl)methyl acetate
CID 151545058
4-(3-methylsulfanyl-4-methylsulfonylphenyl)butanoic acid
CID 117465985
3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
CID 117367420
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119186415
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid (CID 84803162) is 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(CCC(=O)O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is PSYGYLNGQJNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid?
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 84803162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).