[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate

C16H4F6N2O10S2 — CID 20594917

IUPAC[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1OS(=O)(=O)C(F)(F)F)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O
InChIInChI=1S/C16H4F6N2O10S2/c17-15(18,19)35(29,30)33-23-11(25)5-1-2-6-10-8(4-3-7(9(5)10)13(23)27)14(28)24(12(6)26)34-36(31,32)16(20,21)22/h1-4H
InChIKeyPHRVMUMLHMSVRC-UHFFFAOYSA-N
MW562.33 g/mol
LogP1.59
Rot. Bonds4

About [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate

[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate (PubChem CID 20594917) has the molecular formula C16H4F6N2O10S2 and a molecular weight of 562.33 g/mol. Its IUPAC name is [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate
PubChem CID20594917
Molecular FormulaC16H4F6N2O10S2
Molecular Weight562.33 g/mol
Exact Mass561.92
IUPAC Name[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1OS(=O)(=O)C(F)(F)F)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O
InChIInChI=1S/C16H4F6N2O10S2/c17-15(18,19)35(29,30)33-23-11(25)5-1-2-6-10-8(4-3-7(9(5)10)13(23)27)14(28)24(12(6)26)34-36(31,32)16(20,21)22/h1-4H
InChIKeyPHRVMUMLHMSVRC-UHFFFAOYSA-N
XLogP1.59
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate?
The IUPAC name of [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate (CID 20594917) is [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate is O=C1c2ccc3c4c(ccc(c24)C(=O)N1OS(=O)(=O)C(F)(F)F)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O.
What is the InChIKey of [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate?
The InChIKey is PHRVMUMLHMSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F6N2O10S2/c17-15(18,19)35(29,30)33-23-11(25)5-1-2-6-10-8(4-3-7(9(5)10)13(23)27)14(28)24(12(6)26)34-36(31,32)16(20,21)22/h1-4H.
What are the key properties of [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate?
[5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate has a molecular weight of 562.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7,12,14-tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 20594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).