(6-chloropyridazin-3-yl)methyl methanesulfonate

C6H7ClN2O3S — CID 58206230

IUPAC(6-chloropyridazin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Cl)nn1
InChIInChI=1S/C6H7ClN2O3S/c1-13(10,11)12-4-5-2-3-6(7)9-8-5/h2-3H,4H2,1H3
InChIKeyLYRQRNOACVFCGK-UHFFFAOYSA-N
MW222.65 g/mol
LogP0.61
Rot. Bonds3

About (6-chloropyridazin-3-yl)methyl methanesulfonate

(6-chloropyridazin-3-yl)methyl methanesulfonate (PubChem CID 58206230) has the molecular formula C6H7ClN2O3S and a molecular weight of 222.65 g/mol. Its IUPAC name is (6-chloropyridazin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-chloropyridazin-3-yl)methyl methanesulfonate
PubChem CID58206230
Molecular FormulaC6H7ClN2O3S
Molecular Weight222.65 g/mol
Exact Mass221.99
IUPAC Name(6-chloropyridazin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(Cl)nn1
InChIInChI=1S/C6H7ClN2O3S/c1-13(10,11)12-4-5-2-3-6(7)9-8-5/h2-3H,4H2,1H3
InChIKeyLYRQRNOACVFCGK-UHFFFAOYSA-N
XLogP0.61
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloropyridazin-3-yl)methyl methanesulfonate?
The IUPAC name of (6-chloropyridazin-3-yl)methyl methanesulfonate (CID 58206230) is (6-chloropyridazin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (6-chloropyridazin-3-yl)methyl methanesulfonate?
The canonical SMILES for (6-chloropyridazin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(Cl)nn1.
What is the InChIKey of (6-chloropyridazin-3-yl)methyl methanesulfonate?
The InChIKey is LYRQRNOACVFCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O3S/c1-13(10,11)12-4-5-2-3-6(7)9-8-5/h2-3H,4H2,1H3.
What are the key properties of (6-chloropyridazin-3-yl)methyl methanesulfonate?
(6-chloropyridazin-3-yl)methyl methanesulfonate has a molecular weight of 222.65 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyridazin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 58206230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).