3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one

C11H8NO4S+ — CID 67155980

IUPAC3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one
SMILESO=C1C(O)=C(c2ccccc2)C=C[N+]1=S(=O)=O
InChIInChI=1S/C11H7NO4S/c13-10-9(8-4-2-1-3-5-8)6-7-12(11(10)14)17(15)16/h1-7H/p+1
InChIKeyUUOODFAKCCIBEE-UHFFFAOYSA-O
MW250.26 g/mol
LogP1.08
Rot. Bonds1

About 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one

3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one (PubChem CID 67155980) has the molecular formula C11H8NO4S+ and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one.

Molecular Properties

Compound Name3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one
PubChem CID67155980
Molecular FormulaC11H8NO4S+
Molecular Weight250.26 g/mol
Exact Mass250.02
IUPAC Name3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one
SMILESO=C1C(O)=C(c2ccccc2)C=C[N+]1=S(=O)=O
InChIInChI=1S/C11H7NO4S/c13-10-9(8-4-2-1-3-5-8)6-7-12(11(10)14)17(15)16/h1-7H/p+1
InChIKeyUUOODFAKCCIBEE-UHFFFAOYSA-O
XLogP1.08
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one?
The IUPAC name of 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one (CID 67155980) is 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one.
What is the SMILES notation for 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one?
The canonical SMILES for 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one is O=C1C(O)=C(c2ccccc2)C=C[N+]1=S(=O)=O.
What is the InChIKey of 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one?
The InChIKey is UUOODFAKCCIBEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7NO4S/c13-10-9(8-4-2-1-3-5-8)6-7-12(11(10)14)17(15)16/h1-7H/p+1.
What are the key properties of 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one?
3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one has a molecular weight of 250.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-phenyl-1-sulfonylpyridin-1-ium-2-one is sourced from PubChem (CID 67155980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).