[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid

C7H9BrO7P2 — CID 11244932

IUPAC[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(c1ccc(Br)cc1)P(=O)(O)O
InChIInChI=1S/C7H9BrO7P2/c8-6-3-1-5(2-4-6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)
InChIKeyOQZSNMSDUQXRSQ-UHFFFAOYSA-N
MW346.99 g/mol
LogP0.91
Rot. Bonds3

About [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid

[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid (PubChem CID 11244932) has the molecular formula C7H9BrO7P2 and a molecular weight of 346.99 g/mol. Its IUPAC name is [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid
PubChem CID11244932
Molecular FormulaC7H9BrO7P2
Molecular Weight346.99 g/mol
Exact Mass345.90
IUPAC Name[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(c1ccc(Br)cc1)P(=O)(O)O
InChIInChI=1S/C7H9BrO7P2/c8-6-3-1-5(2-4-6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15)
InChIKeyOQZSNMSDUQXRSQ-UHFFFAOYSA-N
XLogP0.91
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.99
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid (CID 11244932) is [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid is O=P(O)(O)C(O)(c1ccc(Br)cc1)P(=O)(O)O.
What is the InChIKey of [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
The InChIKey is OQZSNMSDUQXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO7P2/c8-6-3-1-5(2-4-6)7(9,16(10,11)12)17(13,14)15/h1-4,9H,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid?
[(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid has a molecular weight of 346.99 g/mol, XLogP of 0.91, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-hydroxy-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11244932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).