[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid

C7H6BF3O5S — CID 101156352

IUPAC[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
SMILESO=S(=O)(Oc1ccc(B(O)O)cc1)C(F)(F)F
InChIInChI=1S/C7H6BF3O5S/c9-7(10,11)17(14,15)16-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
InChIKeyYEGULWSPNIMFFB-UHFFFAOYSA-N
MW269.99 g/mol
LogP-0.41
Rot. Bonds3

About [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid

[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid (PubChem CID 101156352) has the molecular formula C7H6BF3O5S and a molecular weight of 269.99 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
PubChem CID101156352
Molecular FormulaC7H6BF3O5S
Molecular Weight269.99 g/mol
Exact Mass270.00
IUPAC Name[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
SMILESO=S(=O)(Oc1ccc(B(O)O)cc1)C(F)(F)F
InChIInChI=1S/C7H6BF3O5S/c9-7(10,11)17(14,15)16-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H
InChIKeyYEGULWSPNIMFFB-UHFFFAOYSA-N
XLogP-0.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.99
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
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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Related Compounds

(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[4-(4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl] trifluoromethanesulfonate
CID 90112227
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-[4-(N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 58058839
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
CID 89275620
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid (CID 101156352) is [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid is O=S(=O)(Oc1ccc(B(O)O)cc1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid?
The InChIKey is YEGULWSPNIMFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O5S/c9-7(10,11)17(14,15)16-6-3-1-5(2-4-6)8(12)13/h1-4,12-13H.
What are the key properties of [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid?
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid has a molecular weight of 269.99 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyloxy)phenyl]boronic acid is sourced from PubChem (CID 101156352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).