(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H12F3NO4S — CID 118019607

IUPAC(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-8-2-4-9(5-3-8)21(19,20)16-7-1-6-12(16,10(14)15)11(17)18/h2-5,10H,1,6-7H2,(H,17,18)/t12-/m1/s1
InChIKeyPTWHSWBUIXEKRG-GFCCVEGCSA-N
MW323.29 g/mol
LogP1.70
Rot. Bonds4

About (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 118019607) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID118019607
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12F3NO4S/c13-8-2-4-9(5-3-8)21(19,20)16-7-1-6-12(16,10(14)15)11(17)18/h2-5,10H,1,6-7H2,(H,17,18)/t12-/m1/s1
InChIKeyPTWHSWBUIXEKRG-GFCCVEGCSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 118019607) is (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is PTWHSWBUIXEKRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-8-2-4-9(5-3-8)21(19,20)16-7-1-6-12(16,10(14)15)11(17)18/h2-5,10H,1,6-7H2,(H,17,18)/t12-/m1/s1.
What are the key properties of (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 323.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118019607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).