(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate

C25H24BF3NO4PS — CID 139097534

IUPAC(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN1C=CC=CB1O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H24BNOP.CHF3O3S/c1-2-26-21-13-12-20-25(26)27-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)8(5,6)7/h3-21H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQFKLXEJDDILNAD-UHFFFAOYSA-M
MW533.32 g/mol
LogP4.40
Rot. Bonds6

About (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate

(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 139097534) has the molecular formula C25H24BF3NO4PS and a molecular weight of 533.32 g/mol. Its IUPAC name is (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID139097534
Molecular FormulaC25H24BF3NO4PS
Molecular Weight533.32 g/mol
Exact Mass533.12
IUPAC Name(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN1C=CC=CB1O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H24BNOP.CHF3O3S/c1-2-26-21-13-12-20-25(26)27-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)8(5,6)7/h3-21H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQFKLXEJDDILNAD-UHFFFAOYSA-M
XLogP4.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate (CID 139097534) is (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate is CCN1C=CC=CB1O[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is QFKLXEJDDILNAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24BNOP.CHF3O3S/c1-2-26-21-13-12-20-25(26)27-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;2-1(3,4)8(5,6)7/h3-21H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate?
(1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 533.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylazaborinin-2-yl)oxy-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 139097534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).