(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid

C8H5BrClO5P — CID 170167799

IUPAC(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
SMILESO=C1OC(P(=O)(O)O)c2cc(Br)cc(Cl)c21
InChIInChI=1S/C8H5BrClO5P/c9-3-1-4-6(5(10)2-3)7(11)15-8(4)16(12,13)14/h1-2,8H,(H2,12,13,14)
InChIKeyGWDHGQZNEXMAEJ-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.45
Rot. Bonds1

About (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid

(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid (PubChem CID 170167799) has the molecular formula C8H5BrClO5P and a molecular weight of 327.45 g/mol. Its IUPAC name is (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid.

Molecular Properties

Compound Name(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
PubChem CID170167799
Molecular FormulaC8H5BrClO5P
Molecular Weight327.45 g/mol
Exact Mass325.87
IUPAC Name(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
SMILESO=C1OC(P(=O)(O)O)c2cc(Br)cc(Cl)c21
InChIInChI=1S/C8H5BrClO5P/c9-3-1-4-6(5(10)2-3)7(11)15-8(4)16(12,13)14/h1-2,8H,(H2,12,13,14)
InChIKeyGWDHGQZNEXMAEJ-UHFFFAOYSA-N
XLogP2.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid?
The IUPAC name of (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid (CID 170167799) is (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid.
What is the SMILES notation for (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid?
The canonical SMILES for (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid is O=C1OC(P(=O)(O)O)c2cc(Br)cc(Cl)c21.
What is the InChIKey of (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid?
The InChIKey is GWDHGQZNEXMAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClO5P/c9-3-1-4-6(5(10)2-3)7(11)15-8(4)16(12,13)14/h1-2,8H,(H2,12,13,14).
What are the key properties of (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid?
(6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid has a molecular weight of 327.45 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-chloro-3-oxo-1H-2-benzofuran-1-yl)phosphonic acid is sourced from PubChem (CID 170167799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).