1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate

C9H7BrClF3O3S — CID 102621633

IUPAC1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClF3O3S/c1-5(17-18(15,16)9(12,13)14)7-3-2-6(10)4-8(7)11/h2-5H,1H3
InChIKeyQSSHVBFTGZDICK-UHFFFAOYSA-N
MW367.57 g/mol
LogP4.03
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate

1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate (PubChem CID 102621633) has the molecular formula C9H7BrClF3O3S and a molecular weight of 367.57 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate
PubChem CID102621633
Molecular FormulaC9H7BrClF3O3S
Molecular Weight367.57 g/mol
Exact Mass365.89
IUPAC Name1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClF3O3S/c1-5(17-18(15,16)9(12,13)14)7-3-2-6(10)4-8(7)11/h2-5H,1H3
InChIKeyQSSHVBFTGZDICK-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.57
LogP ≤ 54.03
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 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate (CID 102621633) is 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate?
The InChIKey is QSSHVBFTGZDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3O3S/c1-5(17-18(15,16)9(12,13)14)7-3-2-6(10)4-8(7)11/h2-5H,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate?
1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate has a molecular weight of 367.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 102621633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).