(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C11H11ClFNO5S — CID 78999468

IUPAC(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9-/m1/s1
InChIKeyHXGOBRXTWYDBOM-VXNVDRBHSA-N
MW323.73 g/mol
LogP0.69
Rot. Bonds3

About (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 78999468) has the molecular formula C11H11ClFNO5S and a molecular weight of 323.73 g/mol. Its IUPAC name is (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID78999468
Molecular FormulaC11H11ClFNO5S
Molecular Weight323.73 g/mol
Exact Mass323.00
IUPAC Name(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H11ClFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9-/m1/s1
InChIKeyHXGOBRXTWYDBOM-VXNVDRBHSA-N
XLogP0.69
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 78999468) is (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HXGOBRXTWYDBOM-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H11ClFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9-/m1/s1.
What are the key properties of (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 323.73 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78999468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).