(6-methylpyridazin-3-yl) methanesulfonate

C6H8N2O3S — CID 11332924

IUPAC(6-methylpyridazin-3-yl) methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)nn1
InChIInChI=1S/C6H8N2O3S/c1-5-3-4-6(8-7-5)11-12(2,9)10/h3-4H,1-2H3
InChIKeyXTCZVAKFQCBCJI-UHFFFAOYSA-N
MW188.21 g/mol
LogP0.12
Rot. Bonds2

About (6-methylpyridazin-3-yl) methanesulfonate

(6-methylpyridazin-3-yl) methanesulfonate (PubChem CID 11332924) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is (6-methylpyridazin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(6-methylpyridazin-3-yl) methanesulfonate
PubChem CID11332924
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name(6-methylpyridazin-3-yl) methanesulfonate
SMILESCc1ccc(OS(C)(=O)=O)nn1
InChIInChI=1S/C6H8N2O3S/c1-5-3-4-6(8-7-5)11-12(2,9)10/h3-4H,1-2H3
InChIKeyXTCZVAKFQCBCJI-UHFFFAOYSA-N
XLogP0.12
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.12
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-methylpyridazin-3-yl) methanesulfonate?
The IUPAC name of (6-methylpyridazin-3-yl) methanesulfonate (CID 11332924) is (6-methylpyridazin-3-yl) methanesulfonate.
What is the SMILES notation for (6-methylpyridazin-3-yl) methanesulfonate?
The canonical SMILES for (6-methylpyridazin-3-yl) methanesulfonate is Cc1ccc(OS(C)(=O)=O)nn1.
What is the InChIKey of (6-methylpyridazin-3-yl) methanesulfonate?
The InChIKey is XTCZVAKFQCBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-5-3-4-6(8-7-5)11-12(2,9)10/h3-4H,1-2H3.
What are the key properties of (6-methylpyridazin-3-yl) methanesulfonate?
(6-methylpyridazin-3-yl) methanesulfonate has a molecular weight of 188.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpyridazin-3-yl) methanesulfonate is sourced from PubChem (CID 11332924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).