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

C9H10F3NO5S — CID 152588363

IUPAC2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCCCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H10F3NO5S/c1-2-3-13-6(14)4-5(9(10,11)12)7(8(13)15)19(16,17)18/h4,15H,2-3H2,1H3,(H,16,17,18)
InChIKeyDAQPSMVAFNHUEF-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.23
Rot. Bonds3

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

2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid (PubChem CID 152588363) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid
PubChem CID152588363
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid
SMILESCCCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H10F3NO5S/c1-2-3-13-6(14)4-5(9(10,11)12)7(8(13)15)19(16,17)18/h4,15H,2-3H2,1H3,(H,16,17,18)
InChIKeyDAQPSMVAFNHUEF-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The IUPAC name of 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid (CID 152588363) is 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid.
What is the SMILES notation for 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The canonical SMILES for 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid is CCCn1c(O)c(S(=O)(=O)O)c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid?
The InChIKey is DAQPSMVAFNHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c1-2-3-13-6(14)4-5(9(10,11)12)7(8(13)15)19(16,17)18/h4,15H,2-3H2,1H3,(H,16,17,18).
What are the key properties of 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid?
2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid has a molecular weight of 301.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxo-1-propyl-4-(trifluoromethyl)pyridine-3-sulfonic acid is sourced from PubChem (CID 152588363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).