[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate

C7H7F3N2O4S — CID 174449620

IUPAC[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate
SMILESCn1nc(C(F)(F)F)cc(OS(C)(=O)=O)c1=O
InChIInChI=1S/C7H7F3N2O4S/c1-12-6(13)4(16-17(2,14)15)3-5(11-12)7(8,9)10/h3H,1-2H3
InChIKeyHLYCASPYNVOMCT-UHFFFAOYSA-N
MW272.20 g/mol
LogP0.14
Rot. Bonds2

About [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate

[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate (PubChem CID 174449620) has the molecular formula C7H7F3N2O4S and a molecular weight of 272.20 g/mol. Its IUPAC name is [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate
PubChem CID174449620
Molecular FormulaC7H7F3N2O4S
Molecular Weight272.20 g/mol
Exact Mass272.01
IUPAC Name[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate
SMILESCn1nc(C(F)(F)F)cc(OS(C)(=O)=O)c1=O
InChIInChI=1S/C7H7F3N2O4S/c1-12-6(13)4(16-17(2,14)15)3-5(11-12)7(8,9)10/h3H,1-2H3
InChIKeyHLYCASPYNVOMCT-UHFFFAOYSA-N
XLogP0.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 50.14
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

1-methyl-5-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 59356398
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
4-methoxy-2,6-bis[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy]pyridine
CID 22572630
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]cyclohexan-1-one
CID 168907313
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 175261994
5-methyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
CID 19436808
N-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 163590707
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
CID 168756713
1-(2-methylsulfonylethyl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 130210325
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrazin-2-one
CID 137183406
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 2807373

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate?
The IUPAC name of [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate (CID 174449620) is [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate.
What is the SMILES notation for [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate?
The canonical SMILES for [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate is Cn1nc(C(F)(F)F)cc(OS(C)(=O)=O)c1=O.
What is the InChIKey of [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate?
The InChIKey is HLYCASPYNVOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O4S/c1-12-6(13)4(16-17(2,14)15)3-5(11-12)7(8,9)10/h3H,1-2H3.
What are the key properties of [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate?
[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate has a molecular weight of 272.20 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl] methanesulfonate is sourced from PubChem (CID 174449620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).