(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate

C10H10BrF3O4S — CID 101194462

IUPAC(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1cc(OS(=O)(=O)C(F)(F)F)c(O)cc1Br
InChIInChI=1S/C10H10BrF3O4S/c1-5(2)6-3-9(8(15)4-7(6)11)18-19(16,17)10(12,13)14/h3-5,15H,1-2H3
InChIKeyWIKIVABDPBSTLA-UHFFFAOYSA-N
MW363.15 g/mol
LogP3.51
Rot. Bonds3

About (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate

(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 101194462) has the molecular formula C10H10BrF3O4S and a molecular weight of 363.15 g/mol. Its IUPAC name is (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID101194462
Molecular FormulaC10H10BrF3O4S
Molecular Weight363.15 g/mol
Exact Mass361.94
IUPAC Name(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)c1cc(OS(=O)(=O)C(F)(F)F)c(O)cc1Br
InChIInChI=1S/C10H10BrF3O4S/c1-5(2)6-3-9(8(15)4-7(6)11)18-19(16,17)10(12,13)14/h3-5,15H,1-2H3
InChIKeyWIKIVABDPBSTLA-UHFFFAOYSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.15
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate (CID 101194462) is (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate is CC(C)c1cc(OS(=O)(=O)C(F)(F)F)c(O)cc1Br.
What is the InChIKey of (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is WIKIVABDPBSTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O4S/c1-5(2)6-3-9(8(15)4-7(6)11)18-19(16,17)10(12,13)14/h3-5,15H,1-2H3.
What are the key properties of (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate?
(4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 363.15 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-hydroxy-5-propan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 101194462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).