6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate

C7H5F3N2O4S2 — CID 71516518

IUPAC6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(nn1)OCCS2)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4S2/c8-7(9,10)18(13,14)16-5-3-4-6(12-11-5)15-1-2-17-4/h3H,1-2H2
InChIKeyWCFHIRCLPMDZMJ-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.19
Rot. Bonds2

About 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate

6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate (PubChem CID 71516518) has the molecular formula C7H5F3N2O4S2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
PubChem CID71516518
Molecular FormulaC7H5F3N2O4S2
Molecular Weight302.26 g/mol
Exact Mass301.96
IUPAC Name6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(nn1)OCCS2)C(F)(F)F
InChIInChI=1S/C7H5F3N2O4S2/c8-7(9,10)18(13,14)16-5-3-4-6(12-11-5)15-1-2-17-4/h3H,1-2H2
InChIKeyWCFHIRCLPMDZMJ-UHFFFAOYSA-N
XLogP1.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5,6-dihydrofuro[2,3-c]pyridazin-3-yl trifluoromethanesulfonate
CID 86614156
cinnolin-3-yl trifluoromethanesulfonate
CID 170578226
(6-methylpyridazin-3-yl) trifluoromethanesulfonate
CID 11806794
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate
CID 159886744
(6-oxo-1H-pyrimidin-4-yl) trifluoromethanesulfonate
CID 146482957
[2-methyl-6-(trifluoromethylsulfonyloxy)-4-pyridinyl] trifluoromethanesulfonate
CID 134590456
(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
CID 58119395
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate?
The IUPAC name of 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate (CID 71516518) is 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate?
The canonical SMILES for 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(nn1)OCCS2)C(F)(F)F.
What is the InChIKey of 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate?
The InChIKey is WCFHIRCLPMDZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4S2/c8-7(9,10)18(13,14)16-5-3-4-6(12-11-5)15-1-2-17-4/h3H,1-2H2.
What are the key properties of 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate?
6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate has a molecular weight of 302.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 71516518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).