(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid

C9H13NO5S — CID 14121622

IUPAC(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C9H13NO5S/c1-3-10-8(11)4-6(2)7(9(10)12)5-16(13,14)15/h4,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyOUSTZVMXPGDFCQ-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.27
Rot. Bonds3

About (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid

(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid (PubChem CID 14121622) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid
PubChem CID14121622
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C9H13NO5S/c1-3-10-8(11)4-6(2)7(9(10)12)5-16(13,14)15/h4,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyOUSTZVMXPGDFCQ-UHFFFAOYSA-N
XLogP0.27
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.27
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-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The IUPAC name of (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid (CID 14121622) is (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid is CCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O.
What is the InChIKey of (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The InChIKey is OUSTZVMXPGDFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-3-10-8(11)4-6(2)7(9(10)12)5-16(13,14)15/h4,12H,3,5H2,1-2H3,(H,13,14,15).
What are the key properties of (1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid?
(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid has a molecular weight of 247.27 g/mol, XLogP of 0.27, 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-4-methyl-6-oxo-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 14121622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).