1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid

C12H11FN2O4S — CID 118008272

IUPAC1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)O)cc1
InChIInChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17)
InChIKeyUCOBQXDMTGKEAD-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.74
Rot. Bonds3

About 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid

1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 118008272) has the molecular formula C12H11FN2O4S and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID118008272
Molecular FormulaC12H11FN2O4S
Molecular Weight298.30 g/mol
Exact Mass298.04
IUPAC Name1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)O)cc1
InChIInChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17)
InChIKeyUCOBQXDMTGKEAD-UHFFFAOYSA-N
XLogP0.74
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid (CID 118008272) is 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid is N#Cc1ccc(S(=O)(=O)N2CC(F)CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is UCOBQXDMTGKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c13-9-5-11(12(16)17)15(7-9)20(18,19)10-3-1-8(6-14)2-4-10/h1-4,9,11H,5,7H2,(H,16,17).
What are the key properties of 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid?
1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118008272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).