(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate

C19H14BrF3O3SSe — CID 175775802

IUPAC(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate
SMILESBrc1ccc([Se+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H14BrSe.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyPGKKZGLVLWJVIY-UHFFFAOYSA-M
MW538.24 g/mol
LogP3.02
Rot. Bonds3

About (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate

(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate (PubChem CID 175775802) has the molecular formula C19H14BrF3O3SSe and a molecular weight of 538.24 g/mol. Its IUPAC name is (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate
PubChem CID175775802
Molecular FormulaC19H14BrF3O3SSe
Molecular Weight538.24 g/mol
Exact Mass537.90
IUPAC Name(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate
SMILESBrc1ccc([Se+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H14BrSe.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
InChIKeyPGKKZGLVLWJVIY-UHFFFAOYSA-M
XLogP3.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate?
The IUPAC name of (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate (CID 175775802) is (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate?
The canonical SMILES for (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate is Brc1ccc([Se+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate?
The InChIKey is PGKKZGLVLWJVIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14BrSe.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate?
(4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate has a molecular weight of 538.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-diphenylselanium;trifluoromethanesulfonate is sourced from PubChem (CID 175775802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).