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

C19H12F3N3O5S — CID 58354742

IUPACmethyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1
InChIInChI=1S/C19H12F3N3O5S/c1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22/h2-9H,1H3,(H,23,25)
InChIKeyMHCBWUYOAIOOSR-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.79
Rot. Bonds4

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

methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate (PubChem CID 58354742) has the molecular formula C19H12F3N3O5S and a molecular weight of 451.38 g/mol. Its IUPAC name is methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
PubChem CID58354742
Molecular FormulaC19H12F3N3O5S
Molecular Weight451.38 g/mol
Exact Mass451.04
IUPAC Namemethyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1
InChIInChI=1S/C19H12F3N3O5S/c1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22/h2-9H,1H3,(H,23,25)
InChIKeyMHCBWUYOAIOOSR-UHFFFAOYSA-N
XLogP3.79
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.79
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 methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The IUPAC name of methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate (CID 58354742) is methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The canonical SMILES for methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate is COC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1.
What is the InChIKey of methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
The InChIKey is MHCBWUYOAIOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5S/c1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22/h2-9H,1H3,(H,23,25).
What are the key properties of methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate?
methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate has a molecular weight of 451.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate is sourced from PubChem (CID 58354742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).