(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

C16H15BrF3IO3S — CID 44550063

IUPAC(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2cccc(Br)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15BrI.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)17-14-6-4-5-13(16)9-14;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQTQFCDQRJRJUAN-UHFFFAOYSA-M
MW551.16 g/mol
LogP1.55
Rot. Bonds2

About (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 44550063) has the molecular formula C16H15BrF3IO3S and a molecular weight of 551.16 g/mol. Its IUPAC name is (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID44550063
Molecular FormulaC16H15BrF3IO3S
Molecular Weight551.16 g/mol
Exact Mass549.89
IUPAC Name(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2cccc(Br)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15BrI.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)17-14-6-4-5-13(16)9-14;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQTQFCDQRJRJUAN-UHFFFAOYSA-M
XLogP1.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 44550063) is (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is Cc1cc(C)c([I+]c2cccc(Br)c2)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is QTQFCDQRJRJUAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrI.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)17-14-6-4-5-13(16)9-14;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
(3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 551.16 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 44550063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).