3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid

C10H9F3O4S — CID 43351608

IUPAC3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)7-2-1-3-8(6-7)18(16,17)5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyVERJXYYRDUSSSJ-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.95
Rot. Bonds4

About 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid

3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 43351608) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID43351608
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)7-2-1-3-8(6-7)18(16,17)5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyVERJXYYRDUSSSJ-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic 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

(4-Tolylsulphonyl)acetic acid
CID 77538
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
2-[[3-(Trifluoromethyl)phenyl]thio]acetic acid
CID 2801046
3-(Benzenesulfonyl)propanoic acid
CID 555252
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
(m-Tolylthio)-acetic acid
CID 77613
Propionic acid, 2-methyl-2-(m-tolylthio)-
CID 123567
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
[(4-Fluorobenzyl)sulfonyl]acetic acid
CID 11447598
2-Fluoro-2-(4-phenylphenyl)sulfonylacetic acid
CID 515127
3-[(2-Fluorobenzyl)sulfonyl]propanoic acid
CID 3236323
2-Benzylsulfanylmethyl-3,3,3-trifluoropropionic acid
CID 3144700

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 43351608) is 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is VERJXYYRDUSSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)7-2-1-3-8(6-7)18(16,17)5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid has a molecular weight of 282.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 43351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).