(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate

C17H14BrF3O3S — CID 54756756

IUPAC(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc1CCc1ccc(c(Br)c1)CC2)C(F)(F)F
InChIInChI=1S/C17H14BrF3O3S/c18-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(10-12)24-25(22,23)17(19,20)21/h1,4-5,8-10H,2-3,6-7H2
InChIKeyCQUCHBHOAOVKCY-UHFFFAOYSA-N
MW435.26 g/mol
LogP4.56
Rot. Bonds2

About (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate

(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate (PubChem CID 54756756) has the molecular formula C17H14BrF3O3S and a molecular weight of 435.26 g/mol. Its IUPAC name is (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate
PubChem CID54756756
Molecular FormulaC17H14BrF3O3S
Molecular Weight435.26 g/mol
Exact Mass433.98
IUPAC Name(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc1CCc1ccc(c(Br)c1)CC2)C(F)(F)F
InChIInChI=1S/C17H14BrF3O3S/c18-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(10-12)24-25(22,23)17(19,20)21/h1,4-5,8-10H,2-3,6-7H2
InChIKeyCQUCHBHOAOVKCY-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 54.56
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-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate?
The IUPAC name of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate (CID 54756756) is (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate.
What is the SMILES notation for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate?
The canonical SMILES for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccc1CCc1ccc(c(Br)c1)CC2)C(F)(F)F.
What is the InChIKey of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate?
The InChIKey is CQUCHBHOAOVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3O3S/c18-15-9-11-1-5-13(15)6-2-12-4-8-14(7-3-11)16(10-12)24-25(22,23)17(19,20)21/h1,4-5,8-10H,2-3,6-7H2.
What are the key properties of (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate?
(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate has a molecular weight of 435.26 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) trifluoromethanesulfonate is sourced from PubChem (CID 54756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).