(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate

C12H9F3N2O4S — CID 87696274

IUPAC(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S/c13-12(14,15)22(18,19)21-11-7-6-10(16-17-11)20-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHFYSBSUWJWIEFC-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.28
Rot. Bonds5

About (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate

(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate (PubChem CID 87696274) has the molecular formula C12H9F3N2O4S and a molecular weight of 334.28 g/mol. Its IUPAC name is (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
PubChem CID87696274
Molecular FormulaC12H9F3N2O4S
Molecular Weight334.28 g/mol
Exact Mass334.02
IUPAC Name(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCc2ccccc2)nn1)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S/c13-12(14,15)22(18,19)21-11-7-6-10(16-17-11)20-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHFYSBSUWJWIEFC-UHFFFAOYSA-N
XLogP2.28
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(phenylmethoxy)pyridazine
CID 68982842
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
CID 151419438
(6-phenylmethoxypyridazin-3-yl)methanamine
CID 62291717
cinnolin-3-yl trifluoromethanesulfonate
CID 170578226
2,2,2-trifluoro-N-[3-(6-phenylmethoxypyridazin-3-yl)prop-2-ynyl]acetamide
CID 87696282
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
3-[(E)-5-methoxypent-2-enyl]sulfonyl-6-phenylmethoxypyridazine
CID 167861616
[5,6-bis(4-phenylphenyl)pyrazin-2-yl] trifluoromethanesulfonate
CID 118104355
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
phenoxymethylbenzene;sulfuric acid
CID 68982967

Frequently Asked Questions

What is the IUPAC name of (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate (CID 87696274) is (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OCc2ccccc2)nn1)C(F)(F)F.
What is the InChIKey of (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate?
The InChIKey is HFYSBSUWJWIEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S/c13-12(14,15)22(18,19)21-11-7-6-10(16-17-11)20-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate?
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate has a molecular weight of 334.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).