2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid

C12H12F3NO4S — CID 61372459

IUPAC2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO4S/c13-7-4-9(14)12(10(15)5-7)21(19,20)16-3-1-2-8(16)6-11(17)18/h4-5,8H,1-3,6H2,(H,17,18)
InChIKeyLSHBFRLMFXVDHU-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.73
Rot. Bonds4

About 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid

2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 61372459) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID61372459
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H12F3NO4S/c13-7-4-9(14)12(10(15)5-7)21(19,20)16-3-1-2-8(16)6-11(17)18/h4-5,8H,1-3,6H2,(H,17,18)
InChIKeyLSHBFRLMFXVDHU-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969331
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
N-methyl-1-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63249919
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61371093
3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469509
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]acetic acid
CID 61010548

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid (CID 61372459) is 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1S(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is LSHBFRLMFXVDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-7-4-9(14)12(10(15)5-7)21(19,20)16-3-1-2-8(16)6-11(17)18/h4-5,8H,1-3,6H2,(H,17,18).
What are the key properties of 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 323.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).