(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate

C8H11NO4S — CID 22098061

IUPAC(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate
SMILESCc1cc(C)n(OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C8H11NO4S/c1-6-4-7(2)9(8(10)5-6)13-14(3,11)12/h4-5H,1-3H3
InChIKeyUVLYJAIRSLEDCU-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.15
Rot. Bonds2

About (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate

(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate (PubChem CID 22098061) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate
PubChem CID22098061
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate
SMILESCc1cc(C)n(OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C8H11NO4S/c1-6-4-7(2)9(8(10)5-6)13-14(3,11)12/h4-5H,1-3H3
InChIKeyUVLYJAIRSLEDCU-UHFFFAOYSA-N
XLogP-0.15
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate?
The IUPAC name of (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate (CID 22098061) is (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate.
What is the SMILES notation for (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate?
The canonical SMILES for (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate is Cc1cc(C)n(OS(C)(=O)=O)c(=O)c1.
What is the InChIKey of (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate?
The InChIKey is UVLYJAIRSLEDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-6-4-7(2)9(8(10)5-6)13-14(3,11)12/h4-5H,1-3H3.
What are the key properties of (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate?
(2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate has a molecular weight of 217.25 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-6-oxo-1-pyridinyl) methanesulfonate is sourced from PubChem (CID 22098061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).