4-(4-bromophenyl)butylphosphonic acid

C10H14BrO3P — CID 22708582

IUPAC4-(4-bromophenyl)butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(Br)cc1
InChIInChI=1S/C10H14BrO3P/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8H2,(H2,12,13,14)
InChIKeyQAKVOPMUYXYUPC-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.95
Rot. Bonds5

About 4-(4-bromophenyl)butylphosphonic acid

4-(4-bromophenyl)butylphosphonic acid (PubChem CID 22708582) has the molecular formula C10H14BrO3P and a molecular weight of 293.10 g/mol. Its IUPAC name is 4-(4-bromophenyl)butylphosphonic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)butylphosphonic acid
PubChem CID22708582
Molecular FormulaC10H14BrO3P
Molecular Weight293.10 g/mol
Exact Mass291.99
IUPAC Name4-(4-bromophenyl)butylphosphonic acid
SMILESO=P(O)(O)CCCCc1ccc(Br)cc1
InChIInChI=1S/C10H14BrO3P/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8H2,(H2,12,13,14)
InChIKeyQAKVOPMUYXYUPC-UHFFFAOYSA-N
XLogP2.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)butylphosphonic acid?
The IUPAC name of 4-(4-bromophenyl)butylphosphonic acid (CID 22708582) is 4-(4-bromophenyl)butylphosphonic acid.
What is the SMILES notation for 4-(4-bromophenyl)butylphosphonic acid?
The canonical SMILES for 4-(4-bromophenyl)butylphosphonic acid is O=P(O)(O)CCCCc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)butylphosphonic acid?
The InChIKey is QAKVOPMUYXYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrO3P/c11-10-6-4-9(5-7-10)3-1-2-8-15(12,13)14/h4-7H,1-3,8H2,(H2,12,13,14).
What are the key properties of 4-(4-bromophenyl)butylphosphonic acid?
4-(4-bromophenyl)butylphosphonic acid has a molecular weight of 293.10 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)butylphosphonic acid is sourced from PubChem (CID 22708582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).