(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate

C10H10BrF3O3S — CID 23134099

IUPAC(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10BrF3O3S/c1-6(2)8-5-7(11)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyWRVRMZWZLYBYMB-UHFFFAOYSA-N
MW347.15 g/mol
LogP3.80
Rot. Bonds3

About (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate

(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 23134099) has the molecular formula C10H10BrF3O3S and a molecular weight of 347.15 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID23134099
Molecular FormulaC10H10BrF3O3S
Molecular Weight347.15 g/mol
Exact Mass345.95
IUPAC Name(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H10BrF3O3S/c1-6(2)8-5-7(11)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H3
InChIKeyWRVRMZWZLYBYMB-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 53.80
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-propan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate (CID 23134099) is (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate is CC(C)c1cc(Br)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is WRVRMZWZLYBYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O3S/c1-6(2)8-5-7(11)3-4-9(8)17-18(15,16)10(12,13)14/h3-6H,1-2H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate?
(4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 347.15 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-propan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 23134099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).