[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate

C12H5F6N3O5S2 — CID 143908366

IUPAC[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
SMILESO=S(Oc1cc2c(cn1)[nH]c1nccc(OS(=O)(=O)C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22)25-8-3-5-6(4-20-8)21-10-9(5)7(1-2-19-10)26-28(23,24)12(16,17)18/h1-4H,(H,19,21)
InChIKeyKDBXVQNVZXHAAM-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.90
Rot. Bonds4

About [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate

[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate (PubChem CID 143908366) has the molecular formula C12H5F6N3O5S2 and a molecular weight of 449.31 g/mol. Its IUPAC name is [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
PubChem CID143908366
Molecular FormulaC12H5F6N3O5S2
Molecular Weight449.31 g/mol
Exact Mass448.96
IUPAC Name[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate
SMILESO=S(Oc1cc2c(cn1)[nH]c1nccc(OS(=O)(=O)C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22)25-8-3-5-6(4-20-8)21-10-9(5)7(1-2-19-10)26-28(23,24)12(16,17)18/h1-4H,(H,19,21)
InChIKeyKDBXVQNVZXHAAM-UHFFFAOYSA-N
XLogP2.90
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

isoquinolin-5-yl trifluoromethanesulfonate
CID 15171927
morpholine;1,7-naphthyridin-4-yl trifluoromethanesulfonate
CID 160864585
[6-(trifluoromethylsulfonyloxy)-3-pyridinyl] trifluoromethanesulfonate
CID 21185175
[4-(trifluoromethyl)-3-pyridinyl] trifluoromethanesulfonate
CID 139986270
[3-(dimethylamino)-4-pyridinyl] trifluoromethanesulfonate
CID 139986439
[5-(4-chlorophenyl)-6-oxo-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfonate
CID 58837075
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
6-methyl-1H-quinolin-4-one;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 123916450
methyl 6-methylquinoline-4-carboxylate;(6-methylquinolin-4-yl) trifluoromethanesulfonate
CID 161283144
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
(4-propan-2-yl-3-pyridinyl) trifluoromethanesulfonate
CID 139986370
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate (CID 143908366) is [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate is O=S(Oc1cc2c(cn1)[nH]c1nccc(OS(=O)(=O)C(F)(F)F)c12)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?
The InChIKey is KDBXVQNVZXHAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22)25-8-3-5-6(4-20-8)21-10-9(5)7(1-2-19-10)26-28(23,24)12(16,17)18/h1-4H,(H,19,21).
What are the key properties of [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate?
[4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate has a molecular weight of 449.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfinyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl] trifluoromethanesulfonate is sourced from PubChem (CID 143908366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).