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

C10H9F3O4S — CID 122174175

IUPAC3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O4S/c1-18(16,17)7-4-2-6(3-5-7)8(9(14)15)10(11,12)13/h2-5,8H,1H3,(H,14,15)
InChIKeyGXNQQLLSANQTIL-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.82
Rot. Bonds3

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

3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 122174175) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID122174175
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O4S/c1-18(16,17)7-4-2-6(3-5-7)8(9(14)15)10(11,12)13/h2-5,8H,1H3,(H,14,15)
InChIKeyGXNQQLLSANQTIL-UHFFFAOYSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-(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

N-[1,1,1,5,5,5-hexafluoro-2,4-bis(4-methylsulfonylphenyl)pentan-3-ylidene]hydroxylamine
CID 150241307
(2S,3R)-2-amino-3-hydroxy-3-(4-methylsulfonylphenyl)propanoic acid
CID 67747060
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid (CID 122174175) is 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(C(C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is GXNQQLLSANQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-18(16,17)7-4-2-6(3-5-7)8(9(14)15)10(11,12)13/h2-5,8H,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid?
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 282.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 122174175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).