(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid

C8H11NO5S — CID 14670783

IUPAC(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCc1cc(=O)n(C)c(O)c1CS(=O)(=O)O
InChIInChI=1S/C8H11NO5S/c1-5-3-7(10)9(2)8(11)6(5)4-15(12,13)14/h3,11H,4H2,1-2H3,(H,12,13,14)
InChIKeyKBBJDVKXPKWQKQ-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.21
Rot. Bonds2

About (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid

(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid (PubChem CID 14670783) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid
PubChem CID14670783
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid
SMILESCc1cc(=O)n(C)c(O)c1CS(=O)(=O)O
InChIInChI=1S/C8H11NO5S/c1-5-3-7(10)9(2)8(11)6(5)4-15(12,13)14/h3,11H,4H2,1-2H3,(H,12,13,14)
InChIKeyKBBJDVKXPKWQKQ-UHFFFAOYSA-N
XLogP-0.21
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.21
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-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The IUPAC name of (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid (CID 14670783) is (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid is Cc1cc(=O)n(C)c(O)c1CS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid?
The InChIKey is KBBJDVKXPKWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-5-3-7(10)9(2)8(11)6(5)4-15(12,13)14/h3,11H,4H2,1-2H3,(H,12,13,14).
What are the key properties of (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid?
(2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid has a molecular weight of 233.24 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 14670783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).