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

C12H12F3NO4S — CID 2777712

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
InChIKeyRYNZZKHRKJIGHR-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.94
Rot. Bonds3

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

1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 2777712) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID2777712
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)
InChIKeyRYNZZKHRKJIGHR-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 2777712) is 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is RYNZZKHRKJIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2777712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).