2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid

C10H9F3O4S — CID 58198696

IUPAC2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O4S/c1-6(9(14)15)18(16,17)8-4-2-7(3-5-8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyOWLVLUQYMJCBFT-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.95
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid

2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 58198696) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID58198696
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O4S/c1-6(9(14)15)18(16,17)8-4-2-7(3-5-8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyOWLVLUQYMJCBFT-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 67642786
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
CID 5101803
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
2-(3-tert-butylphenyl)sulfonylpropanoic acid
CID 70809975
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198635
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 58198696) is 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is OWLVLUQYMJCBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-6(9(14)15)18(16,17)8-4-2-7(3-5-8)10(11,12)13/h2-6H,1H3,(H,14,15).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid has a molecular weight of 282.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 58198696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).