1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate

C11H10Br3F3O4S — CID 22760240

IUPAC1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
SMILESCCC(COc1c(Br)cc(Br)cc1Br)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10Br3F3O4S/c1-2-7(21-22(18,19)11(15,16)17)5-20-10-8(13)3-6(12)4-9(10)14/h3-4,7H,2,5H2,1H3
InChIKeyLEGYBLBTKLXPEK-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.00
Rot. Bonds6

About 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate

1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate (PubChem CID 22760240) has the molecular formula C11H10Br3F3O4S and a molecular weight of 534.97 g/mol. Its IUPAC name is 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
PubChem CID22760240
Molecular FormulaC11H10Br3F3O4S
Molecular Weight534.97 g/mol
Exact Mass531.78
IUPAC Name1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate
SMILESCCC(COc1c(Br)cc(Br)cc1Br)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10Br3F3O4S/c1-2-7(21-22(18,19)11(15,16)17)5-20-10-8(13)3-6(12)4-9(10)14/h3-4,7H,2,5H2,1H3
InChIKeyLEGYBLBTKLXPEK-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate (CID 22760240) is 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate is CCC(COc1c(Br)cc(Br)cc1Br)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate?
The InChIKey is LEGYBLBTKLXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3F3O4S/c1-2-7(21-22(18,19)11(15,16)17)5-20-10-8(13)3-6(12)4-9(10)14/h3-4,7H,2,5H2,1H3.
What are the key properties of 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate?
1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate has a molecular weight of 534.97 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-tribromophenoxy)butan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 22760240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).