(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide

C26H21BrO2P+ — CID 175507465

IUPAC(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide
SMILESBr.O=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;
InChIKeyFMQQOMXEFURVKJ-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.43
Rot. Bonds4

About (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide

(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide (PubChem CID 175507465) has the molecular formula C26H21BrO2P+ and a molecular weight of 476.33 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide
PubChem CID175507465
Molecular FormulaC26H21BrO2P+
Molecular Weight476.33 g/mol
Exact Mass475.05
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide
SMILESBr.O=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;
InChIKeyFMQQOMXEFURVKJ-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide (CID 175507465) is (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide is Br.O=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide?
The InChIKey is FMQQOMXEFURVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide?
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide has a molecular weight of 476.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 175507465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).