1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid

C8H8F3NO5S — CID 139891633

IUPAC1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H8F3NO5S/c1-2-12-5(13)3-4(8(9,10)11)6(7(12)14)18(15,16)17/h3,14H,2H2,1H3,(H,15,16,17)
InChIKeyBCPWKYZXHSLHEW-UHFFFAOYSA-N
MW287.21 g/mol
LogP0.84
Rot. Bonds2

About 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid

1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid (PubChem CID 139891633) has the molecular formula C8H8F3NO5S and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid
PubChem CID139891633
Molecular FormulaC8H8F3NO5S
Molecular Weight287.21 g/mol
Exact Mass287.01
IUPAC Name1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H8F3NO5S/c1-2-12-5(13)3-4(8(9,10)11)6(7(12)14)18(15,16)17/h3,14H,2H2,1H3,(H,15,16,17)
InChIKeyBCPWKYZXHSLHEW-UHFFFAOYSA-N
XLogP0.84
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 50.84
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)pyridine-3-sulfonic acid?
The IUPAC name of 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid (CID 139891633) is 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid.
What is the SMILES notation for 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The canonical SMILES for 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid is CCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The InChIKey is BCPWKYZXHSLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO5S/c1-2-12-5(13)3-4(8(9,10)11)6(7(12)14)18(15,16)17/h3,14H,2H2,1H3,(H,15,16,17).
What are the key properties of 1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid?
1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-sulfonic acid has a molecular weight of 287.21 g/mol, XLogP of 0.84, 2 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)pyridine-3-sulfonic acid is sourced from PubChem (CID 139891633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).