[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate

C12H5F6N3O5S2 — CID 86655587

IUPAC[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3cccnc3n(S(=O)(=O)C(F)(F)F)c2cn1)C(F)(F)F
InChIInChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22,23)21-8-5-20-9(26-28(24,25)12(16,17)18)4-7(8)6-2-1-3-19-10(6)21/h1-5H
InChIKeySGPKEWRFJGAJKR-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.51
Rot. Bonds3

About [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate

[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate (PubChem CID 86655587) has the molecular formula C12H5F6N3O5S2 and a molecular weight of 449.31 g/mol. Its IUPAC name is [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate
PubChem CID86655587
Molecular FormulaC12H5F6N3O5S2
Molecular Weight449.31 g/mol
Exact Mass448.96
IUPAC Name[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c3cccnc3n(S(=O)(=O)C(F)(F)F)c2cn1)C(F)(F)F
InChIInChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22,23)21-8-5-20-9(26-28(24,25)12(16,17)18)4-7(8)6-2-1-3-19-10(6)21/h1-5H
InChIKeySGPKEWRFJGAJKR-UHFFFAOYSA-N
XLogP2.51
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate (CID 86655587) is [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c3cccnc3n(S(=O)(=O)C(F)(F)F)c2cn1)C(F)(F)F.
What is the InChIKey of [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate?
The InChIKey is SGPKEWRFJGAJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O5S2/c13-11(14,15)27(22,23)21-8-5-20-9(26-28(24,25)12(16,17)18)4-7(8)6-2-1-3-19-10(6)21/h1-5H.
What are the key properties of [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate?
[8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate has a molecular weight of 449.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(trifluoromethylsulfonyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86655587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).