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

C9H10F3NO5S — CID 139891631

IUPAC[1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H10F3NO5S/c1-2-13-7(14)3-6(9(10,11)12)5(8(13)15)4-19(16,17)18/h3,15H,2,4H2,1H3,(H,16,17,18)
InChIKeySGMWGYYRMWMIRA-UHFFFAOYSA-N
MW301.24 g/mol
LogP0.98
Rot. Bonds3

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

[1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (PubChem CID 139891631) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
PubChem CID139891631
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name[1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H10F3NO5S/c1-2-13-7(14)3-6(9(10,11)12)5(8(13)15)4-19(16,17)18/h3,15H,2,4H2,1H3,(H,16,17,18)
InChIKeySGMWGYYRMWMIRA-UHFFFAOYSA-N
XLogP0.98
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.98
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 [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid (CID 139891631) is [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is CCn1c(O)c(CS(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
The InChIKey is SGMWGYYRMWMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c1-2-13-7(14)3-6(9(10,11)12)5(8(13)15)4-19(16,17)18/h3,15H,2,4H2,1H3,(H,16,17,18).
What are the key properties of [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid?
[1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid has a molecular weight of 301.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 139891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).