(3-bromophenyl)methyl trifluoromethanesulfonate

C8H6BrF3O3S — CID 102621085

IUPAC(3-bromophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c9-7-3-1-2-6(4-7)5-15-16(13,14)8(10,11)12/h1-4H,5H2
InChIKeyCHASDANSUCJEBZ-UHFFFAOYSA-N
MW319.10 g/mol
LogP2.82
Rot. Bonds3

About (3-bromophenyl)methyl trifluoromethanesulfonate

(3-bromophenyl)methyl trifluoromethanesulfonate (PubChem CID 102621085) has the molecular formula C8H6BrF3O3S and a molecular weight of 319.10 g/mol. Its IUPAC name is (3-bromophenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromophenyl)methyl trifluoromethanesulfonate
PubChem CID102621085
Molecular FormulaC8H6BrF3O3S
Molecular Weight319.10 g/mol
Exact Mass317.92
IUPAC Name(3-bromophenyl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrF3O3S/c9-7-3-1-2-6(4-7)5-15-16(13,14)8(10,11)12/h1-4H,5H2
InChIKeyCHASDANSUCJEBZ-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 52.82
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 (3-bromophenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (3-bromophenyl)methyl trifluoromethanesulfonate (CID 102621085) is (3-bromophenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3-bromophenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3-bromophenyl)methyl trifluoromethanesulfonate is O=S(=O)(OCc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of (3-bromophenyl)methyl trifluoromethanesulfonate?
The InChIKey is CHASDANSUCJEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3S/c9-7-3-1-2-6(4-7)5-15-16(13,14)8(10,11)12/h1-4H,5H2.
What are the key properties of (3-bromophenyl)methyl trifluoromethanesulfonate?
(3-bromophenyl)methyl trifluoromethanesulfonate has a molecular weight of 319.10 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 102621085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).