ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

C14H13F3N2O10S2 — CID 87625424

IUPACethyl (1S)-10-oxo-11-sulfooxy-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)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H13F3N2O10S2/c1-2-27-12(20)11-8-4-3-7(28-30(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)29-31(24,25)26/h3-5,10-11H,2,6H2,1H3,(H,24,25,26)/t10-,11?/m1/s1
InChIKeyUPMXDJISUKGBID-NFJWQWPMSA-N
MW490.39 g/mol
LogP1.05
Rot. Bonds6

About ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate

ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (PubChem CID 87625424) has the molecular formula C14H13F3N2O10S2 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
PubChem CID87625424
Molecular FormulaC14H13F3N2O10S2
Molecular Weight490.39 g/mol
Exact Mass490.00
IUPAC Nameethyl (1S)-10-oxo-11-sulfooxy-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)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H13F3N2O10S2/c1-2-27-12(20)11-8-4-3-7(28-30(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)29-31(24,25)26/h3-5,10-11H,2,6H2,1H3,(H,24,25,26)/t10-,11?/m1/s1
InChIKeyUPMXDJISUKGBID-NFJWQWPMSA-N
XLogP1.05
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The IUPAC name of ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate (CID 87625424) is ethyl (1S)-10-oxo-11-sulfooxy-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 (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The canonical SMILES for ethyl (1S)-10-oxo-11-sulfooxy-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)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
The InChIKey is UPMXDJISUKGBID-NFJWQWPMSA-N. The full InChI is InChI=1S/C14H13F3N2O10S2/c1-2-27-12(20)11-8-4-3-7(28-30(22,23)14(15,16)17)5-9(8)10-6-18(11)13(21)19(10)29-31(24,25)26/h3-5,10-11H,2,6H2,1H3,(H,24,25,26)/t10-,11?/m1/s1.
What are the key properties of ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate?
ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-10-oxo-11-sulfooxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate is sourced from PubChem (CID 87625424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).