4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid

C11H14BrNO4S — CID 66577865

IUPAC4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCc1ccc(Br)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H14BrNO4S/c1-11(10(14)15,18(2,16)17)6-5-9-4-3-8(12)7-13-9/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyHBEWXHBMNCQNEK-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.66
Rot. Bonds5

About 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid

4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 66577865) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID66577865
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCc1ccc(Br)cn1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H14BrNO4S/c1-11(10(14)15,18(2,16)17)6-5-9-4-3-8(12)7-13-9/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyHBEWXHBMNCQNEK-UHFFFAOYSA-N
XLogP1.66
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid (CID 66577865) is 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid is CC(CCc1ccc(Br)cn1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is HBEWXHBMNCQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-11(10(14)15,18(2,16)17)6-5-9-4-3-8(12)7-13-9/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid?
4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-pyridinyl)-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 66577865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).