1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid

C12H12F3NO5S — CID 122068419

IUPAC1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-2-9(17)10(5-8)22(20,21)16-4-3-7(6-16)11(18)19/h1-2,5,7,17H,3-4,6H2,(H,18,19)
InChIKeyYLCIAVZPEZJGGL-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid

1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068419) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068419
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-2-9(17)10(5-8)22(20,21)16-4-3-7(6-16)11(18)19/h1-2,5,7,17H,3-4,6H2,(H,18,19)
InChIKeyYLCIAVZPEZJGGL-UHFFFAOYSA-N
XLogP1.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 122068541
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4848895
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 122068419) is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2O)C1.
What is the InChIKey of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is YLCIAVZPEZJGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)8-1-2-9(17)10(5-8)22(20,21)16-4-3-7(6-16)11(18)19/h1-2,5,7,17H,3-4,6H2,(H,18,19).
What are the key properties of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 339.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).