(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate

C17H12Br3F3O3S — CID 122203246

IUPAC(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(Br)cc1CCc1cc(Br)c(cc1Br)CC2)C(F)(F)F
InChIInChI=1S/C17H12Br3F3O3S/c18-13-6-10-3-4-12-7-15(20)11(2-1-9(13)5-14(10)19)8-16(12)26-27(24,25)17(21,22)23/h5-8H,1-4H2
InChIKeyDBHDOZVCHZJGQK-UHFFFAOYSA-N
MW593.05 g/mol
LogP6.09
Rot. Bonds2

About (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate

(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate (PubChem CID 122203246) has the molecular formula C17H12Br3F3O3S and a molecular weight of 593.05 g/mol. Its IUPAC name is (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate
PubChem CID122203246
Molecular FormulaC17H12Br3F3O3S
Molecular Weight593.05 g/mol
Exact Mass589.80
IUPAC Name(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(Br)cc1CCc1cc(Br)c(cc1Br)CC2)C(F)(F)F
InChIInChI=1S/C17H12Br3F3O3S/c18-13-6-10-3-4-12-7-15(20)11(2-1-9(13)5-14(10)19)8-16(12)26-27(24,25)17(21,22)23/h5-8H,1-4H2
InChIKeyDBHDOZVCHZJGQK-UHFFFAOYSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate?
The IUPAC name of (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate (CID 122203246) is (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate.
What is the SMILES notation for (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate?
The canonical SMILES for (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(Br)cc1CCc1cc(Br)c(cc1Br)CC2)C(F)(F)F.
What is the InChIKey of (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate?
The InChIKey is DBHDOZVCHZJGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3F3O3S/c18-13-6-10-3-4-12-7-15(20)11(2-1-9(13)5-14(10)19)8-16(12)26-27(24,25)17(21,22)23/h5-8H,1-4H2.
What are the key properties of (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate?
(11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate has a molecular weight of 593.05 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11,13,15-tribromo-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122203246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).