1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

C12H12F3NO4S — CID 167983555

IUPAC1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)10-7-6-9(11(17)18)16(10)21(19,20)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyKSGUGQWKLPWQIC-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.86
Rot. Bonds3

About 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid

1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 167983555) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID167983555
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C(F)(F)F)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)10-7-6-9(11(17)18)16(10)21(19,20)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyKSGUGQWKLPWQIC-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 615038
(2S)-1-(Benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 720844
1-(Phenylsulfonyl)proline
CID 2837293
3-[(4-Fluorophenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 3306150
3-(4-Methylphenyl)sulfonyl-3-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 5308776
1-(Benzenesulfonyl)piperidine-2-carboxylic acid
CID 2769957
1-((3-(Trifluoromethyl)phenyl)sulfonyl)pyrrolidine-2-carboxylic acid
CID 2777712
1-(4-Diethylsulfamoyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid
CID 3215957
Methyl 1-(phenylsulfonyl)prolinate
CID 610805
Methyl 2-(phenylsulfonyl)-3-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 2962130
1-[2-(Trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid
CID 3854693
1-(4-Fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid
CID 3149457

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 167983555) is 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(C(F)(F)F)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KSGUGQWKLPWQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)10-7-6-9(11(17)18)16(10)21(19,20)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18).
What are the key properties of 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167983555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).