1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C12H11ClF3NO4S — CID 2960770

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO4S/c13-9-4-3-7(6-8(9)12(14,15)16)22(20,21)17-5-1-2-10(17)11(18)19/h3-4,6,10H,1-2,5H2,(H,18,19)
InChIKeyBTQZZDHTYVPHDY-UHFFFAOYSA-N
MW357.74 g/mol
LogP2.60
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 2960770) has the molecular formula C12H11ClF3NO4S and a molecular weight of 357.74 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID2960770
Molecular FormulaC12H11ClF3NO4S
Molecular Weight357.74 g/mol
Exact Mass357.00
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO4S/c13-9-4-3-7(6-8(9)12(14,15)16)22(20,21)17-5-1-2-10(17)11(18)19/h3-4,6,10H,1-2,5H2,(H,18,19)
InChIKeyBTQZZDHTYVPHDY-UHFFFAOYSA-N
XLogP2.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.74
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 124591893
(2S)-1-[4-[4-amino-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 141413793
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 60583832
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 2960770) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is BTQZZDHTYVPHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4S/c13-9-4-3-7(6-8(9)12(14,15)16)22(20,21)17-5-1-2-10(17)11(18)19/h3-4,6,10H,1-2,5H2,(H,18,19).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 357.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2960770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).