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

C12H12BrF2NO4S — CID 79371873

IUPAC1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO4S/c1-6-8(12(17)18)2-3-16(6)21(19,20)11-9(13)4-7(14)5-10(11)15/h4-6,8H,2-3H2,1H3,(H,17,18)
InChIKeyYQUZJYFJCAJZEF-UHFFFAOYSA-N
MW384.20 g/mol
LogP2.21
Rot. Bonds3

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

1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371873) has the molecular formula C12H12BrF2NO4S and a molecular weight of 384.20 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371873
Molecular FormulaC12H12BrF2NO4S
Molecular Weight384.20 g/mol
Exact Mass382.96
IUPAC Name1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO4S/c1-6-8(12(17)18)2-3-16(6)21(19,20)11-9(13)4-7(14)5-10(11)15/h4-6,8H,2-3H2,1H3,(H,17,18)
InChIKeyYQUZJYFJCAJZEF-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.21
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)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371873) is 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YQUZJYFJCAJZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO4S/c1-6-8(12(17)18)2-3-16(6)21(19,20)11-9(13)4-7(14)5-10(11)15/h4-6,8H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 384.20 g/mol, XLogP of 2.21, 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)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).