1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid

C12H12F3NO4S — CID 63030803

IUPAC1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyXWUIRIIRAZCGRM-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.80
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid

1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63030803) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63030803
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18)
InChIKeyXWUIRIIRAZCGRM-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 122068541
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068419
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 63030803) is 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is XWUIRIIRAZCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)9-1-3-10(4-2-9)21(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).