2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid

C13H14F3NO5S — CID 59820106

IUPAC2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)9-2-1-3-11(6-9)23(20,21)17-5-4-10(7-17)22-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19)
InChIKeyKKSGCPDMLWPJBK-UHFFFAOYSA-N
MW353.32 g/mol
LogP1.57
Rot. Bonds5

About 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid (PubChem CID 59820106) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
PubChem CID59820106
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)9-2-1-3-11(6-9)23(20,21)17-5-4-10(7-17)22-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19)
InChIKeyKKSGCPDMLWPJBK-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyheptan-2-one
CID 58235410
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235361
(E)-4-(4-fluorophenyl)-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxybut-3-en-2-one
CID 58235401
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 76710604
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
CID 143657903
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
2-[(3S)-1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)pyrrolidin-3-yl]oxyacetic acid
CID 166279474

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid (CID 59820106) is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid is O=C(O)COC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid?
The InChIKey is KKSGCPDMLWPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c14-13(15,16)9-2-1-3-11(6-9)23(20,21)17-5-4-10(7-17)22-8-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,18,19).
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid?
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid has a molecular weight of 353.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 59820106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).