(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate

C9H8BrF3O4S — CID 11325526

IUPAC(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)c(Br)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O4S/c1-5-3-7(16-2)8(4-6(5)10)17-18(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyUDGONSKDFAHING-UHFFFAOYSA-N
MW349.12 g/mol
LogP2.99
Rot. Bonds3

About (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate

(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 11325526) has the molecular formula C9H8BrF3O4S and a molecular weight of 349.12 g/mol. Its IUPAC name is (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
PubChem CID11325526
Molecular FormulaC9H8BrF3O4S
Molecular Weight349.12 g/mol
Exact Mass347.93
IUPAC Name(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
SMILESCOc1cc(C)c(Br)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8BrF3O4S/c1-5-3-7(16-2)8(4-6(5)10)17-18(14,15)9(11,12)13/h3-4H,1-2H3
InChIKeyUDGONSKDFAHING-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 52.99
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 (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate (CID 11325526) is (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate is COc1cc(C)c(Br)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is UDGONSKDFAHING-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O4S/c1-5-3-7(16-2)8(4-6(5)10)17-18(14,15)9(11,12)13/h3-4H,1-2H3.
What are the key properties of (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate?
(5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 349.12 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxy-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11325526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).