[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid

C8H8F3NO5S — CID 139891634

IUPAC[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H8F3NO5S/c1-12-6(13)2-5(8(9,10)11)4(7(12)14)3-18(15,16)17/h2,14H,3H2,1H3,(H,15,16,17)
InChIKeyDJJUSOMOLTYLRG-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.50
Rot. Bonds2

About [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid

[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (PubChem CID 139891634) has the molecular formula C8H8F3NO5S and a molecular weight of 287.22 g/mol. Its IUPAC name is [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
PubChem CID139891634
Molecular FormulaC8H8F3NO5S
Molecular Weight287.22 g/mol
Exact Mass287.01
IUPAC Name[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H8F3NO5S/c1-12-6(13)2-5(8(9,10)11)4(7(12)14)3-18(15,16)17/h2,14H,3H2,1H3,(H,15,16,17)
InChIKeyDJJUSOMOLTYLRG-UHFFFAOYSA-N
XLogP0.50
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (CID 139891634) is [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is Cn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The InChIKey is DJJUSOMOLTYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5S/c1-12-6(13)2-5(8(9,10)11)4(7(12)14)3-18(15,16)17/h2,14H,3H2,1H3,(H,15,16,17).
What are the key properties of [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid has a molecular weight of 287.22 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 139891634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).