methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid

C13H15BF3NO4S — CID 59682331

IUPACmethyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid
SMILESCB(O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1(C)c1ccccc1
InChIInChI=1S/C13H15BF3NO4S/c1-12(10-6-4-3-5-7-10)8-11(9-18(12)14(2)19)22-23(20,21)13(15,16)17/h3-8,19H,9H2,1-2H3
InChIKeyQJNKNBSMFZDEFC-UHFFFAOYSA-N
MW349.14 g/mol
LogP2.08
Rot. Bonds4

About methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid

methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid (PubChem CID 59682331) has the molecular formula C13H15BF3NO4S and a molecular weight of 349.14 g/mol. Its IUPAC name is methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid
PubChem CID59682331
Molecular FormulaC13H15BF3NO4S
Molecular Weight349.14 g/mol
Exact Mass349.08
IUPAC Namemethyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid
SMILESCB(O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1(C)c1ccccc1
InChIInChI=1S/C13H15BF3NO4S/c1-12(10-6-4-3-5-7-10)8-11(9-18(12)14(2)19)22-23(20,21)13(15,16)17/h3-8,19H,9H2,1-2H3
InChIKeyQJNKNBSMFZDEFC-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid?
The IUPAC name of methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid (CID 59682331) is methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid.
What is the SMILES notation for methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid?
The canonical SMILES for methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid is CB(O)N1CC(OS(=O)(=O)C(F)(F)F)=CC1(C)c1ccccc1.
What is the InChIKey of methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid?
The InChIKey is QJNKNBSMFZDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3NO4S/c1-12(10-6-4-3-5-7-10)8-11(9-18(12)14(2)19)22-23(20,21)13(15,16)17/h3-8,19H,9H2,1-2H3.
What are the key properties of methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid?
methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid has a molecular weight of 349.14 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-methyl-5-phenyl-3-(trifluoromethylsulfonyloxy)-2H-pyrrol-1-yl]borinic acid is sourced from PubChem (CID 59682331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).