1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid

C12H11F4NO5S — CID 122068414

IUPAC1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(F)cccc2OC(F)(F)F)C1
InChIInChI=1S/C12H11F4NO5S/c13-8-2-1-3-9(22-12(14,15)16)10(8)23(20,21)17-5-4-7(6-17)11(18)19/h1-3,7H,4-6H2,(H,18,19)
InChIKeyWVHPEMWFUJINAD-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.82
Rot. Bonds4

About 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid

1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068414) has the molecular formula C12H11F4NO5S and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068414
Molecular FormulaC12H11F4NO5S
Molecular Weight357.28 g/mol
Exact Mass357.03
IUPAC Name1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(F)cccc2OC(F)(F)F)C1
InChIInChI=1S/C12H11F4NO5S/c13-8-2-1-3-9(22-12(14,15)16)10(8)23(20,21)17-5-4-7(6-17)11(18)19/h1-3,7H,4-6H2,(H,18,19)
InChIKeyWVHPEMWFUJINAD-UHFFFAOYSA-N
XLogP1.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 114269255
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 62917651
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(2,6-difluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 33039644
1-(2,6-difluorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 38255420
1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidine-3-carboxylic acid
CID 122068541
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
1-[1-(2,6-difluorophenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154153

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 122068414) is 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2c(F)cccc2OC(F)(F)F)C1.
What is the InChIKey of 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is WVHPEMWFUJINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO5S/c13-8-2-1-3-9(22-12(14,15)16)10(8)23(20,21)17-5-4-7(6-17)11(18)19/h1-3,7H,4-6H2,(H,18,19).
What are the key properties of 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 357.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).