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

C11H11BrFNO5S — CID 104889657

IUPAC(2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO5S/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-/m0/s1
InChIKeyNGFYMTWIHCDTDY-NETXQHHPSA-N
MW368.18 g/mol
LogP0.80
Rot. Bonds3

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

(2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104889657) has the molecular formula C11H11BrFNO5S and a molecular weight of 368.18 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104889657
Molecular FormulaC11H11BrFNO5S
Molecular Weight368.18 g/mol
Exact Mass366.95
IUPAC Name(2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO5S/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-/m0/s1
InChIKeyNGFYMTWIHCDTDY-NETXQHHPSA-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 (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 104889657) is (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NGFYMTWIHCDTDY-NETXQHHPSA-N. The full InChI is InChI=1S/C11H11BrFNO5S/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-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(4-bromo-2-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 (2S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104889657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).