dicyclopentylboranyl trifluoromethanesulfonate

C11H18BF3O3S — CID 11822621

IUPACdicyclopentylboranyl trifluoromethanesulfonate
SMILESO=S(=O)(OB(C1CCCC1)C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H18BF3O3S/c13-11(14,15)19(16,17)18-12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2
InChIKeyNSZIXDAISDDUFN-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.73
Rot. Bonds4

About dicyclopentylboranyl trifluoromethanesulfonate

dicyclopentylboranyl trifluoromethanesulfonate (PubChem CID 11822621) has the molecular formula C11H18BF3O3S and a molecular weight of 298.14 g/mol. Its IUPAC name is dicyclopentylboranyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedicyclopentylboranyl trifluoromethanesulfonate
PubChem CID11822621
Molecular FormulaC11H18BF3O3S
Molecular Weight298.14 g/mol
Exact Mass298.10
IUPAC Namedicyclopentylboranyl trifluoromethanesulfonate
SMILESO=S(=O)(OB(C1CCCC1)C1CCCC1)C(F)(F)F
InChIInChI=1S/C11H18BF3O3S/c13-11(14,15)19(16,17)18-12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2
InChIKeyNSZIXDAISDDUFN-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[dicyclohexyl(trifluoromethylsulfonyloxy)stannyl] trifluoromethanesulfonate
CID 134991187
dicyclohexylsilyl trifluoromethanesulfonate
CID 152622739
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
CID 87647961
trans-(1R,2R)-2-methylcyclohexan-1-ol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 91351531
CID 87994046
CID 87994046
cyclopentanol;2,2,2-trifluoroacetic acid
CID 175723828
1-cyclopropyloxyethyl trifluoromethanesulfonate
CID 154943234
spiro[4.4]nonan-4-yl trifluoromethanesulfonate
CID 130702889
1-(oxolan-3-yl)ethyl trifluoromethanesulfonate
CID 102621715
trifluoromethylsulfonyloxymethyl 2-cyclohexylacetate
CID 151994272
[(E)-2-cyano-1-cyclopentylethenyl] trifluoromethanesulfonate
CID 154678249
[(1S)-2,2,2-trifluoro-1-[(2S)-oxolan-2-yl]ethyl] trifluoromethanesulfonate
CID 98124524

Frequently Asked Questions

What is the IUPAC name of dicyclopentylboranyl trifluoromethanesulfonate?
The IUPAC name of dicyclopentylboranyl trifluoromethanesulfonate (CID 11822621) is dicyclopentylboranyl trifluoromethanesulfonate.
What is the SMILES notation for dicyclopentylboranyl trifluoromethanesulfonate?
The canonical SMILES for dicyclopentylboranyl trifluoromethanesulfonate is O=S(=O)(OB(C1CCCC1)C1CCCC1)C(F)(F)F.
What is the InChIKey of dicyclopentylboranyl trifluoromethanesulfonate?
The InChIKey is NSZIXDAISDDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3O3S/c13-11(14,15)19(16,17)18-12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2.
What are the key properties of dicyclopentylboranyl trifluoromethanesulfonate?
dicyclopentylboranyl trifluoromethanesulfonate has a molecular weight of 298.14 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclopentylboranyl trifluoromethanesulfonate is sourced from PubChem (CID 11822621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).