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

C13H14F3NO4S — CID 18448549

IUPAC2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-5-1-2-6-11(10)22(20,21)17-7-3-4-9(17)8-12(18)19/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)
InChIKeyYZOXBUPJIWTBJS-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.33
Rot. Bonds4

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

2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 18448549) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID18448549
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)10-5-1-2-6-11(10)22(20,21)17-7-3-4-9(17)8-12(18)19/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)
InChIKeyYZOXBUPJIWTBJS-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid (CID 18448549) is 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is YZOXBUPJIWTBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)10-5-1-2-6-11(10)22(20,21)17-7-3-4-9(17)8-12(18)19/h1-2,5-6,9H,3-4,7-8H2,(H,18,19).
What are the key properties of 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 337.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 18448549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).