tributylborane;trifluoromethanesulfonic acid

C13H28BF3O3S — CID 19887929

IUPACtributylborane;trifluoromethanesulfonic acid
SMILESCCCCB(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H27B.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7)
InChIKeyFNMGXMHCISNWCG-UHFFFAOYSA-N
MW332.24 g/mol
LogP5.28
Rot. Bonds9

About tributylborane;trifluoromethanesulfonic acid

tributylborane;trifluoromethanesulfonic acid (PubChem CID 19887929) has the molecular formula C13H28BF3O3S and a molecular weight of 332.24 g/mol. Its IUPAC name is tributylborane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametributylborane;trifluoromethanesulfonic acid
PubChem CID19887929
Molecular FormulaC13H28BF3O3S
Molecular Weight332.24 g/mol
Exact Mass332.18
IUPAC Nametributylborane;trifluoromethanesulfonic acid
SMILESCCCCB(CCCC)CCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H27B.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7)
InChIKeyFNMGXMHCISNWCG-UHFFFAOYSA-N
XLogP5.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributylborane;trifluoromethanesulfonic acid?
The IUPAC name of tributylborane;trifluoromethanesulfonic acid (CID 19887929) is tributylborane;trifluoromethanesulfonic acid.
What is the SMILES notation for tributylborane;trifluoromethanesulfonic acid?
The canonical SMILES for tributylborane;trifluoromethanesulfonic acid is CCCCB(CCCC)CCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tributylborane;trifluoromethanesulfonic acid?
The InChIKey is FNMGXMHCISNWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27B.CHF3O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,4)8(5,6)7/h4-12H2,1-3H3;(H,5,6,7).
What are the key properties of tributylborane;trifluoromethanesulfonic acid?
tributylborane;trifluoromethanesulfonic acid has a molecular weight of 332.24 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylborane;trifluoromethanesulfonic acid is sourced from PubChem (CID 19887929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).