2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid

C12H13F3O4S — CID 117495261

IUPAC2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCC(C)(Cc1cc(F)c(S(C)(=O)=O)c(F)c1F)C(=O)O
InChIInChI=1S/C12H13F3O4S/c1-12(2,11(16)17)5-6-4-7(13)10(20(3,18)19)9(15)8(6)14/h4H,5H2,1-3H3,(H,16,17)
InChIKeyQTORKFSDMODLOG-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.16
Rot. Bonds4

About 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid

2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117495261) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
PubChem CID117495261
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
SMILESCC(C)(Cc1cc(F)c(S(C)(=O)=O)c(F)c1F)C(=O)O
InChIInChI=1S/C12H13F3O4S/c1-12(2,11(16)17)5-6-4-7(13)10(20(3,18)19)9(15)8(6)14/h4H,5H2,1-3H3,(H,16,17)
InChIKeyQTORKFSDMODLOG-UHFFFAOYSA-N
XLogP2.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-difluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117328547
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117468898
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
CID 117453269
2,2-dimethyl-3-(4-methyl-2-methylsulfonylphenyl)propanoic acid
CID 117429237
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117474669
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid (CID 117495261) is 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid is CC(C)(Cc1cc(F)c(S(C)(=O)=O)c(F)c1F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is QTORKFSDMODLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-12(2,11(16)17)5-6-4-7(13)10(20(3,18)19)9(15)8(6)14/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid?
2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 310.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117495261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).