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

C7H9NO5S — CID 19762826

IUPAC(2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid
SMILESCn1c(O)cc(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C7H9NO5S/c1-8-6(9)2-5(3-7(8)10)4-14(11,12)13/h2-3,9H,4H2,1H3,(H,11,12,13)
InChIKeyZZLNKHVJWGSEPT-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.52
Rot. Bonds2

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

(2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid (PubChem CID 19762826) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid
PubChem CID19762826
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name(2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid
SMILESCn1c(O)cc(CS(=O)(=O)O)cc1=O
InChIInChI=1S/C7H9NO5S/c1-8-6(9)2-5(3-7(8)10)4-14(11,12)13/h2-3,9H,4H2,1H3,(H,11,12,13)
InChIKeyZZLNKHVJWGSEPT-UHFFFAOYSA-N
XLogP-0.52
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.52
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-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid?
The IUPAC name of (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid (CID 19762826) is (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid?
The canonical SMILES for (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid is Cn1c(O)cc(CS(=O)(=O)O)cc1=O.
What is the InChIKey of (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid?
The InChIKey is ZZLNKHVJWGSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-8-6(9)2-5(3-7(8)10)4-14(11,12)13/h2-3,9H,4H2,1H3,(H,11,12,13).
What are the key properties of (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid?
(2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid has a molecular weight of 219.22 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-methyl-6-oxo-4-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 19762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).