1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

C12H13ClFNO4S — CID 79371021

IUPAC1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4S/c1-7-9(12(16)17)4-5-15(7)20(18,19)11-3-2-8(14)6-10(11)13/h2-3,6-7,9H,4-5H2,1H3,(H,16,17)
InChIKeyBQOWAYVWDQMRAN-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid

1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79371021) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79371021
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO4S/c1-7-9(12(16)17)4-5-15(7)20(18,19)11-3-2-8(14)6-10(11)13/h2-3,6-7,9H,4-5H2,1H3,(H,16,17)
InChIKeyBQOWAYVWDQMRAN-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid (CID 79371021) is 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BQOWAYVWDQMRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-7-9(12(16)17)4-5-15(7)20(18,19)11-3-2-8(14)6-10(11)13/h2-3,6-7,9H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).