1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H10BrF2NO4S — CID 63031148

IUPAC1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H10BrF2NO4S/c12-8-3-7(13)4-9(14)10(8)20(18,19)15-2-1-6(5-15)11(16)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyHQHANFDVEVNZEK-UHFFFAOYSA-N
MW370.17 g/mol
LogP1.82
Rot. Bonds3

About 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63031148) has the molecular formula C11H10BrF2NO4S and a molecular weight of 370.17 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63031148
Molecular FormulaC11H10BrF2NO4S
Molecular Weight370.17 g/mol
Exact Mass368.95
IUPAC Name1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H10BrF2NO4S/c12-8-3-7(13)4-9(14)10(8)20(18,19)15-2-1-6(5-15)11(16)17/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyHQHANFDVEVNZEK-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63031148) is 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is HQHANFDVEVNZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO4S/c12-8-3-7(13)4-9(14)10(8)20(18,19)15-2-1-6(5-15)11(16)17/h3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 370.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).