1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H11F2NO4S — CID 4964139

IUPAC1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4S/c12-8-4-3-7(6-9(8)13)19(17,18)14-5-1-2-10(14)11(15)16/h3-4,6,10H,1-2,5H2,(H,15,16)
InChIKeyKNAXNKVWONHAKF-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.20
Rot. Bonds3

About 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 4964139) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID4964139
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4S/c12-8-4-3-7(6-9(8)13)19(17,18)14-5-1-2-10(14)11(15)16/h3-4,6,10H,1-2,5H2,(H,15,16)
InChIKeyKNAXNKVWONHAKF-UHFFFAOYSA-N
XLogP1.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 4964139) is 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is KNAXNKVWONHAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-8-4-3-7(6-9(8)13)19(17,18)14-5-1-2-10(14)11(15)16/h3-4,6,10H,1-2,5H2,(H,15,16).
What are the key properties of 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4964139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).