3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid

C11H12F3NO4S — CID 58198443

IUPAC3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-6(2)9(10(16)17)20(18,19)8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,16,17)
InChIKeyBVPFFZAXDKDCGZ-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.98
Rot. Bonds4

About 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid

3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid (PubChem CID 58198443) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid
PubChem CID58198443
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3NO4S/c1-6(2)9(10(16)17)20(18,19)8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,16,17)
InChIKeyBVPFFZAXDKDCGZ-UHFFFAOYSA-N
XLogP1.98
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid (CID 58198443) is 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid?
The InChIKey is BVPFFZAXDKDCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-6(2)9(10(16)17)20(18,19)8-4-3-7(5-15-8)11(12,13)14/h3-6,9H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid?
3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butanoic acid is sourced from PubChem (CID 58198443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).