3-(3,5-dibromophenyl)propylphosphonic acid

C9H11Br2O3P — CID 22708552

IUPAC3-(3,5-dibromophenyl)propylphosphonic acid
SMILESO=P(O)(O)CCCc1cc(Br)cc(Br)c1
InChIInChI=1S/C9H11Br2O3P/c10-8-4-7(5-9(11)6-8)2-1-3-15(12,13)14/h4-6H,1-3H2,(H2,12,13,14)
InChIKeyKGSHPKMELDCCCY-UHFFFAOYSA-N
MW357.97 g/mol
LogP3.32
Rot. Bonds4

About 3-(3,5-dibromophenyl)propylphosphonic acid

3-(3,5-dibromophenyl)propylphosphonic acid (PubChem CID 22708552) has the molecular formula C9H11Br2O3P and a molecular weight of 357.97 g/mol. Its IUPAC name is 3-(3,5-dibromophenyl)propylphosphonic acid.

Molecular Properties

Compound Name3-(3,5-dibromophenyl)propylphosphonic acid
PubChem CID22708552
Molecular FormulaC9H11Br2O3P
Molecular Weight357.97 g/mol
Exact Mass355.88
IUPAC Name3-(3,5-dibromophenyl)propylphosphonic acid
SMILESO=P(O)(O)CCCc1cc(Br)cc(Br)c1
InChIInChI=1S/C9H11Br2O3P/c10-8-4-7(5-9(11)6-8)2-1-3-15(12,13)14/h4-6H,1-3H2,(H2,12,13,14)
InChIKeyKGSHPKMELDCCCY-UHFFFAOYSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.97
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3,5-dibromophenyl)propylphosphonic acid?
The IUPAC name of 3-(3,5-dibromophenyl)propylphosphonic acid (CID 22708552) is 3-(3,5-dibromophenyl)propylphosphonic acid.
What is the SMILES notation for 3-(3,5-dibromophenyl)propylphosphonic acid?
The canonical SMILES for 3-(3,5-dibromophenyl)propylphosphonic acid is O=P(O)(O)CCCc1cc(Br)cc(Br)c1.
What is the InChIKey of 3-(3,5-dibromophenyl)propylphosphonic acid?
The InChIKey is KGSHPKMELDCCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2O3P/c10-8-4-7(5-9(11)6-8)2-1-3-15(12,13)14/h4-6H,1-3H2,(H2,12,13,14).
What are the key properties of 3-(3,5-dibromophenyl)propylphosphonic acid?
3-(3,5-dibromophenyl)propylphosphonic acid has a molecular weight of 357.97 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromophenyl)propylphosphonic acid is sourced from PubChem (CID 22708552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).