[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate

C14H17BBrF3O5S — CID 102412465

IUPAC[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(Br)c(OS(=O)(=O)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H17BBrF3O5S/c1-8-6-9(15-23-12(2,3)13(4,5)24-15)11(10(16)7-8)22-25(20,21)14(17,18)19/h6-7H,1-5H3
InChIKeyBOIKDBQESXSLNZ-UHFFFAOYSA-N
MW445.06 g/mol
LogP3.29
Rot. Bonds3

About [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate

[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 102412465) has the molecular formula C14H17BBrF3O5S and a molecular weight of 445.06 g/mol. Its IUPAC name is [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID102412465
Molecular FormulaC14H17BBrF3O5S
Molecular Weight445.06 g/mol
Exact Mass444.00
IUPAC Name[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCc1cc(Br)c(OS(=O)(=O)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H17BBrF3O5S/c1-8-6-9(15-23-12(2,3)13(4,5)24-15)11(10(16)7-8)22-25(20,21)14(17,18)19/h6-7H,1-5H3
InChIKeyBOIKDBQESXSLNZ-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.06
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate (CID 102412465) is [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate is Cc1cc(Br)c(OS(=O)(=O)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is BOIKDBQESXSLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BBrF3O5S/c1-8-6-9(15-23-12(2,3)13(4,5)24-15)11(10(16)7-8)22-25(20,21)14(17,18)19/h6-7H,1-5H3.
What are the key properties of [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate?
[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 445.06 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102412465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).