(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate

C8H5BrClF3O3S — CID 102621631

IUPAC(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O3S/c9-7-3-6(10)2-1-5(7)4-16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyBAVIBCIZWKUJSS-UHFFFAOYSA-N
MW353.54 g/mol
LogP3.47
Rot. Bonds3

About (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate

(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate (PubChem CID 102621631) has the molecular formula C8H5BrClF3O3S and a molecular weight of 353.54 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate
PubChem CID102621631
Molecular FormulaC8H5BrClF3O3S
Molecular Weight353.54 g/mol
Exact Mass351.88
IUPAC Name(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrClF3O3S/c9-7-3-6(10)2-1-5(7)4-16-17(14,15)8(11,12)13/h1-3H,4H2
InChIKeyBAVIBCIZWKUJSS-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.47
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 (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate (CID 102621631) is (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate is O=S(=O)(OCc1ccc(Cl)cc1Br)C(F)(F)F.
What is the InChIKey of (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate?
The InChIKey is BAVIBCIZWKUJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O3S/c9-7-3-6(10)2-1-5(7)4-16-17(14,15)8(11,12)13/h1-3H,4H2.
What are the key properties of (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate?
(2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate has a molecular weight of 353.54 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).