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

C10H15NO5S — CID 19762818

IUPAC(2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid
SMILESCCCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C10H15NO5S/c1-3-4-11-9(12)5-7(2)8(10(11)13)6-17(14,15)16/h5,13H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyILELBJATIQTEHD-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.66
Rot. Bonds4

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

(2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid (PubChem CID 19762818) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid
PubChem CID19762818
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name(2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid
SMILESCCCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C10H15NO5S/c1-3-4-11-9(12)5-7(2)8(10(11)13)6-17(14,15)16/h5,13H,3-4,6H2,1-2H3,(H,14,15,16)
InChIKeyILELBJATIQTEHD-UHFFFAOYSA-N
XLogP0.66
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.66
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-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid?
The IUPAC name of (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid (CID 19762818) is (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid.
What is the SMILES notation for (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid?
The canonical SMILES for (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid is CCCn1c(O)c(CS(=O)(=O)O)c(C)cc1=O.
What is the InChIKey of (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid?
The InChIKey is ILELBJATIQTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-3-4-11-9(12)5-7(2)8(10(11)13)6-17(14,15)16/h5,13H,3-4,6H2,1-2H3,(H,14,15,16).
What are the key properties of (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid?
(2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-6-oxo-1-propyl-3-pyridinyl)methanesulfonic acid is sourced from PubChem (CID 19762818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).