(6-oxopyridazin-1-yl)methyl methanesulfonate

C6H8N2O4S — CID 141064920

IUPAC(6-oxopyridazin-1-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCn1ncccc1=O
InChIInChI=1S/C6H8N2O4S/c1-13(10,11)12-5-8-6(9)3-2-4-7-8/h2-4H,5H2,1H3
InChIKeyIDJAGYADMLFODW-UHFFFAOYSA-N
MW204.21 g/mol
LogP-0.82
Rot. Bonds3

About (6-oxopyridazin-1-yl)methyl methanesulfonate

(6-oxopyridazin-1-yl)methyl methanesulfonate (PubChem CID 141064920) has the molecular formula C6H8N2O4S and a molecular weight of 204.21 g/mol. Its IUPAC name is (6-oxopyridazin-1-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-oxopyridazin-1-yl)methyl methanesulfonate
PubChem CID141064920
Molecular FormulaC6H8N2O4S
Molecular Weight204.21 g/mol
Exact Mass204.02
IUPAC Name(6-oxopyridazin-1-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCn1ncccc1=O
InChIInChI=1S/C6H8N2O4S/c1-13(10,11)12-5-8-6(9)3-2-4-7-8/h2-4H,5H2,1H3
InChIKeyIDJAGYADMLFODW-UHFFFAOYSA-N
XLogP-0.82
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxopyridazin-1-yl)methyl methanesulfonate?
The IUPAC name of (6-oxopyridazin-1-yl)methyl methanesulfonate (CID 141064920) is (6-oxopyridazin-1-yl)methyl methanesulfonate.
What is the SMILES notation for (6-oxopyridazin-1-yl)methyl methanesulfonate?
The canonical SMILES for (6-oxopyridazin-1-yl)methyl methanesulfonate is CS(=O)(=O)OCn1ncccc1=O.
What is the InChIKey of (6-oxopyridazin-1-yl)methyl methanesulfonate?
The InChIKey is IDJAGYADMLFODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4S/c1-13(10,11)12-5-8-6(9)3-2-4-7-8/h2-4H,5H2,1H3.
What are the key properties of (6-oxopyridazin-1-yl)methyl methanesulfonate?
(6-oxopyridazin-1-yl)methyl methanesulfonate has a molecular weight of 204.21 g/mol, XLogP of -0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxopyridazin-1-yl)methyl methanesulfonate is sourced from PubChem (CID 141064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).