(4-bromo-2-ethylphenyl) trifluoromethanesulfonate

C9H8BrF3O3S — CID 22316821

IUPAC(4-bromo-2-ethylphenyl) trifluoromethanesulfonate
SMILESCCc1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O3S/c1-2-6-5-7(10)3-4-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3
InChIKeyVVQAOECSXQFBEY-UHFFFAOYSA-N
MW333.12 g/mol
LogP3.24
Rot. Bonds3

About (4-bromo-2-ethylphenyl) trifluoromethanesulfonate

(4-bromo-2-ethylphenyl) trifluoromethanesulfonate (PubChem CID 22316821) has the molecular formula C9H8BrF3O3S and a molecular weight of 333.12 g/mol. Its IUPAC name is (4-bromo-2-ethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-ethylphenyl) trifluoromethanesulfonate
PubChem CID22316821
Molecular FormulaC9H8BrF3O3S
Molecular Weight333.12 g/mol
Exact Mass331.93
IUPAC Name(4-bromo-2-ethylphenyl) trifluoromethanesulfonate
SMILESCCc1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O3S/c1-2-6-5-7(10)3-4-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3
InChIKeyVVQAOECSXQFBEY-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 53.24
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 (4-bromo-2-ethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-2-ethylphenyl) trifluoromethanesulfonate (CID 22316821) is (4-bromo-2-ethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-2-ethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-2-ethylphenyl) trifluoromethanesulfonate is CCc1cc(Br)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-bromo-2-ethylphenyl) trifluoromethanesulfonate?
The InChIKey is VVQAOECSXQFBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O3S/c1-2-6-5-7(10)3-4-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3.
What are the key properties of (4-bromo-2-ethylphenyl) trifluoromethanesulfonate?
(4-bromo-2-ethylphenyl) trifluoromethanesulfonate has a molecular weight of 333.12 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-ethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 22316821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).