3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid

C10H11FO4S — CID 117367420

IUPAC3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(F)c1CCC(=O)O
InChIInChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-3-8(11)7(9)5-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeySFPGNMJSOXCMEK-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.25
Rot. Bonds4

About 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid

3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid (PubChem CID 117367420) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
PubChem CID117367420
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(F)c1CCC(=O)O
InChIInChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-3-8(11)7(9)5-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13)
InChIKeySFPGNMJSOXCMEK-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

3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
3-(2,5-difluoro-3-methylsulfonylphenyl)propanoic acid
CID 117414591
3-(2,6-difluorophenyl)propanoyl chloride
CID 83402658
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
2-(2-methoxyethyl)-3-methylsulfonylbenzoic acid
CID 175937072
N-(2-fluoro-6-methylsulfonylphenyl)-N-methylacetamide
CID 118224639
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399286

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid (CID 117367420) is 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(F)c1CCC(=O)O.
What is the InChIKey of 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid?
The InChIKey is SFPGNMJSOXCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c1-16(14,15)9-4-2-3-8(11)7(9)5-6-10(12)13/h2-4H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid?
3-(2-fluoro-6-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-(2-fluoro-6-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117367420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).