(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol

C11H12F3NO4S — CID 79410488

IUPAC(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-3-1-2-4-10(7)20(18,19)15-5-8(16)9(17)6-15/h1-4,8-9,16-17H,5-6H2/t8-,9+
InChIKeyLQBWHFPITMUNGE-DTORHVGOSA-N
MW311.28 g/mol
LogP0.43
Rot. Bonds2

About (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol

(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol (PubChem CID 79410488) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
PubChem CID79410488
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)7-3-1-2-4-10(7)20(18,19)15-5-8(16)9(17)6-15/h1-4,8-9,16-17H,5-6H2/t8-,9+
InChIKeyLQBWHFPITMUNGE-DTORHVGOSA-N
XLogP0.43
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728
3-bromo-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 80667317
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
3-[(4-fluorophenyl)methoxy]-1-[2-(trifluoromethyl)phenyl]sulfonylazetidine
CID 53089711
1-acetyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530321
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol (CID 79410488) is (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol is O=S(=O)(c1ccccc1C(F)(F)F)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The InChIKey is LQBWHFPITMUNGE-DTORHVGOSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)7-3-1-2-4-10(7)20(18,19)15-5-8(16)9(17)6-15/h1-4,8-9,16-17H,5-6H2/t8-,9+.
What are the key properties of (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol has a molecular weight of 311.28 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 79410488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).