butyl(triphenyl)boranuide;trifluoromethanesulfonic acid

C23H25BF3O3S- — CID 171925808

IUPACbutyl(triphenyl)boranuide;trifluoromethanesulfonic acid
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H24B.CHF3O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1(3,4)8(5,6)7/h4-18H,2-3,19H2,1H3;(H,5,6,7)/q-1;
InChIKeyKQRJLQOJOUAQSI-UHFFFAOYSA-N
MW449.32 g/mol
LogP4.35
Rot. Bonds6

About butyl(triphenyl)boranuide;trifluoromethanesulfonic acid

butyl(triphenyl)boranuide;trifluoromethanesulfonic acid (PubChem CID 171925808) has the molecular formula C23H25BF3O3S- and a molecular weight of 449.32 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutyl(triphenyl)boranuide;trifluoromethanesulfonic acid
PubChem CID171925808
Molecular FormulaC23H25BF3O3S-
Molecular Weight449.32 g/mol
Exact Mass449.16
IUPAC Namebutyl(triphenyl)boranuide;trifluoromethanesulfonic acid
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H24B.CHF3O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1(3,4)8(5,6)7/h4-18H,2-3,19H2,1H3;(H,5,6,7)/q-1;
InChIKeyKQRJLQOJOUAQSI-UHFFFAOYSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.35
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 butyl(triphenyl)boranuide;trifluoromethanesulfonic acid?
The IUPAC name of butyl(triphenyl)boranuide;trifluoromethanesulfonic acid (CID 171925808) is butyl(triphenyl)boranuide;trifluoromethanesulfonic acid.
What is the SMILES notation for butyl(triphenyl)boranuide;trifluoromethanesulfonic acid?
The canonical SMILES for butyl(triphenyl)boranuide;trifluoromethanesulfonic acid is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butyl(triphenyl)boranuide;trifluoromethanesulfonic acid?
The InChIKey is KQRJLQOJOUAQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.CHF3O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;2-1(3,4)8(5,6)7/h4-18H,2-3,19H2,1H3;(H,5,6,7)/q-1;.
What are the key properties of butyl(triphenyl)boranuide;trifluoromethanesulfonic acid?
butyl(triphenyl)boranuide;trifluoromethanesulfonic acid has a molecular weight of 449.32 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)boranuide;trifluoromethanesulfonic acid is sourced from PubChem (CID 171925808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).