1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H11BrClNO4S — CID 114269255

IUPAC1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Br)C1
InChIInChI=1S/C11H11BrClNO4S/c12-8-2-1-3-9(13)10(8)19(17,18)14-5-4-7(6-14)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeyRBHOSDFEBPVLJL-UHFFFAOYSA-N
MW368.64 g/mol
LogP2.20
Rot. Bonds3

About 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 114269255) has the molecular formula C11H11BrClNO4S and a molecular weight of 368.64 g/mol. Its IUPAC name is 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID114269255
Molecular FormulaC11H11BrClNO4S
Molecular Weight368.64 g/mol
Exact Mass366.93
IUPAC Name1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Br)C1
InChIInChI=1S/C11H11BrClNO4S/c12-8-2-1-3-9(13)10(8)19(17,18)14-5-4-7(6-14)11(15)16/h1-3,7H,4-6H2,(H,15,16)
InChIKeyRBHOSDFEBPVLJL-UHFFFAOYSA-N
XLogP2.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 114269255) is 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Br)C1.
What is the InChIKey of 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is RBHOSDFEBPVLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4S/c12-8-2-1-3-9(13)10(8)19(17,18)14-5-4-7(6-14)11(15)16/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 368.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114269255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).