3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene

C12H12F3NO4S — CID 158947756

IUPAC3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=C(O)C1NCCC1=S(=O)=O
InChIInChI=1S/C7H5F3.C5H7NO4S/c8-7(9,10)6-4-2-1-3-5-6;7-5(8)4-3(11(9)10)1-2-6-4/h1-5H;4,6H,1-2H2,(H,7,8)
InChIKeyJLANYRHBSDMUQS-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.19
Rot. Bonds1

About 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene

3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene (PubChem CID 158947756) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene.

Molecular Properties

Compound Name3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene
PubChem CID158947756
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=C(O)C1NCCC1=S(=O)=O
InChIInChI=1S/C7H5F3.C5H7NO4S/c8-7(9,10)6-4-2-1-3-5-6;7-5(8)4-3(11(9)10)1-2-6-4/h1-5H;4,6H,1-2H2,(H,7,8)
InChIKeyJLANYRHBSDMUQS-UHFFFAOYSA-N
XLogP1.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene?
The IUPAC name of 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene (CID 158947756) is 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene.
What is the SMILES notation for 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene?
The canonical SMILES for 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene is FC(F)(F)c1ccccc1.O=C(O)C1NCCC1=S(=O)=O.
What is the InChIKey of 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene?
The InChIKey is JLANYRHBSDMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C5H7NO4S/c8-7(9,10)6-4-2-1-3-5-6;7-5(8)4-3(11(9)10)1-2-6-4/h1-5H;4,6H,1-2H2,(H,7,8).
What are the key properties of 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene?
3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene has a molecular weight of 323.29 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonylpyrrolidine-2-carboxylic acid;trifluoromethylbenzene is sourced from PubChem (CID 158947756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).