[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate

C14H8F6N2O10S2 — CID 91386140

IUPAC[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O)C(F)(F)F
InChIInChI=1S/C14H8F6N2O10S2/c15-13(16,17)33(27,28)31-21-9(23)5-3-1-2-4(7(5)11(21)25)8-6(3)10(24)22(12(8)26)32-34(29,30)14(18,19)20/h1-4,23-26H
InChIKeyAFGOFRUQDXTXJY-UHFFFAOYSA-N
MW542.34 g/mol
LogP0.82
Rot. Bonds4

About [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate

[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate (PubChem CID 91386140) has the molecular formula C14H8F6N2O10S2 and a molecular weight of 542.34 g/mol. Its IUPAC name is [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate
PubChem CID91386140
Molecular FormulaC14H8F6N2O10S2
Molecular Weight542.34 g/mol
Exact Mass541.95
IUPAC Name[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O)C(F)(F)F
InChIInChI=1S/C14H8F6N2O10S2/c15-13(16,17)33(27,28)31-21-9(23)5-3-1-2-4(7(5)11(21)25)8-6(3)10(24)22(12(8)26)32-34(29,30)14(18,19)20/h1-4,23-26H
InChIKeyAFGOFRUQDXTXJY-UHFFFAOYSA-N
XLogP0.82
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.34
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate (CID 91386140) is [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O)C(F)(F)F.
What is the InChIKey of [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate?
The InChIKey is AFGOFRUQDXTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O10S2/c15-13(16,17)33(27,28)31-21-9(23)5-3-1-2-4(7(5)11(21)25)8-6(3)10(24)22(12(8)26)32-34(29,30)14(18,19)20/h1-4,23-26H.
What are the key properties of [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate?
[3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate has a molecular weight of 542.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,9,11-tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91386140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).