(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate

C12H12N2O4S — CID 121013633

IUPAC(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C12H12N2O4S/c1-9-3-5-10(6-4-9)19(15,16)18-12-8-7-11(17-2)13-14-12/h3-8H,1-2H3
InChIKeyNTWDVODWMMVKRT-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.56
Rot. Bonds4

About (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate

(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate (PubChem CID 121013633) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
PubChem CID121013633
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C12H12N2O4S/c1-9-3-5-10(6-4-9)19(15,16)18-12-8-7-11(17-2)13-14-12/h3-8H,1-2H3
InChIKeyNTWDVODWMMVKRT-UHFFFAOYSA-N
XLogP1.56
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.56
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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Related Compounds

(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 101444470
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
CID 155755351
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
silyloxy 4-methylbenzenesulfonate
CID 131716836

Frequently Asked Questions

What is the IUPAC name of (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate (CID 121013633) is (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is NTWDVODWMMVKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-9-3-5-10(6-4-9)19(15,16)18-12-8-7-11(17-2)13-14-12/h3-8H,1-2H3.
What are the key properties of (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate?
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 280.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 121013633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).