ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C14H13F3N2O7S2 — CID 87625425

IUPACethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H13F3N2O7S2/c1-2-24-12(20)11-8-4-3-7(25-28(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)26-27/h3-5,10-11,27H,2,6H2,1H3
InChIKeyIAOHJKSMRQFBSI-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.09
Rot. Bonds5

About ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 87625425) has the molecular formula C14H13F3N2O7S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID87625425
Molecular FormulaC14H13F3N2O7S2
Molecular Weight442.39 g/mol
Exact Mass442.01
IUPAC Nameethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
SMILESCCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CN1C(=O)N2OS
InChIInChI=1S/C14H13F3N2O7S2/c1-2-24-12(20)11-8-4-3-7(25-28(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)26-27/h3-5,10-11,27H,2,6H2,1H3
InChIKeyIAOHJKSMRQFBSI-UHFFFAOYSA-N
XLogP2.09
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 87625425) is ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.
What is the SMILES notation for ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is CCOC(=O)C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2C2CN1C(=O)N2OS.
What is the InChIKey of ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is IAOHJKSMRQFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O7S2/c1-2-24-12(20)11-8-4-3-7(25-28(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)26-27/h3-5,10-11,27H,2,6H2,1H3.
What are the key properties of ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 442.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-oxo-11-sulfanyloxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 87625425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).