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

C12H12F3NO4S — CID 3854693

IUPAC1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18)
InChIKeyGIXSYXMUHHKVPS-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.94
Rot. Bonds3

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

1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 3854693) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID3854693
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18)
InChIKeyGIXSYXMUHHKVPS-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60519923
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 2384446
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
(2R)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069629
(2S)-N-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 8019206
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
N-(furan-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 4881632
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 3854693) is 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is GIXSYXMUHHKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)8-4-1-2-6-10(8)21(19,20)16-7-3-5-9(16)11(17)18/h1-2,4,6,9H,3,5,7H2,(H,17,18).
What are the key properties of 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3854693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).