1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C11H11BrFNO5S — CID 104936951

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)
InChIKeyGERCUWYPLPOATN-UHFFFAOYSA-N
MW368.18 g/mol
LogP0.80
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104936951) has the molecular formula C11H11BrFNO5S and a molecular weight of 368.18 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104936951
Molecular FormulaC11H11BrFNO5S
Molecular Weight368.18 g/mol
Exact Mass366.95
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)
InChIKeyGERCUWYPLPOATN-UHFFFAOYSA-N
XLogP0.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 104936951) is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GERCUWYPLPOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17).
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 368.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104936951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).