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

C12H12F3NO5S — CID 125118541

IUPAC(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)21-9-3-1-2-4-10(9)22(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18)/t8-/m0/s1
InChIKeySHFJACMYDNKXCO-QMMMGPOBSA-N
MW339.29 g/mol
LogP1.68
Rot. Bonds4

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

(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 125118541) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID125118541
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Name(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)21-9-3-1-2-4-10(9)22(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18)/t8-/m0/s1
InChIKeySHFJACMYDNKXCO-QMMMGPOBSA-N
XLogP1.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-6-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068414
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 31109375
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128
2-methoxy-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxypyrazine
CID 90637692
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 125118541) is (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is SHFJACMYDNKXCO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)21-9-3-1-2-4-10(9)22(19,20)16-6-5-8(7-16)11(17)18/h1-4,8H,5-7H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid?
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 339.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125118541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).