5-bromopentylphosphonic acid

C5H12BrO3P — CID 22708594

IUPAC5-bromopentylphosphonic acid
SMILESO=P(O)(O)CCCCCBr
InChIInChI=1S/C5H12BrO3P/c6-4-2-1-3-5-10(7,8)9/h1-5H2,(H2,7,8,9)
InChIKeySSEVBFPWLGBDIF-UHFFFAOYSA-N
MW231.03 g/mol
LogP1.73
Rot. Bonds5

About 5-bromopentylphosphonic acid

5-bromopentylphosphonic acid (PubChem CID 22708594) has the molecular formula C5H12BrO3P and a molecular weight of 231.03 g/mol. Its IUPAC name is 5-bromopentylphosphonic acid.

Molecular Properties

Compound Name5-bromopentylphosphonic acid
PubChem CID22708594
Molecular FormulaC5H12BrO3P
Molecular Weight231.03 g/mol
Exact Mass229.97
IUPAC Name5-bromopentylphosphonic acid
SMILESO=P(O)(O)CCCCCBr
InChIInChI=1S/C5H12BrO3P/c6-4-2-1-3-5-10(7,8)9/h1-5H2,(H2,7,8,9)
InChIKeySSEVBFPWLGBDIF-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.03
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-bromononadecylphosphonic acid
CID 87687011
38-bromooctatriacontylphosphonic acid
CID 87683541
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118
5-phosphonopentylphosphonic acid
CID 2773804
17-iodoheptadecylphosphonic acid
CID 87684337
24-sulfanyltetracosylphosphonic acid
CID 87685471
7-sulfanylheptylphosphonic acid
CID 87685663
hexylphosphonic acid;octylphosphonic acid
CID 155346901
10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767

Frequently Asked Questions

What is the IUPAC name of 5-bromopentylphosphonic acid?
The IUPAC name of 5-bromopentylphosphonic acid (CID 22708594) is 5-bromopentylphosphonic acid.
What is the SMILES notation for 5-bromopentylphosphonic acid?
The canonical SMILES for 5-bromopentylphosphonic acid is O=P(O)(O)CCCCCBr.
What is the InChIKey of 5-bromopentylphosphonic acid?
The InChIKey is SSEVBFPWLGBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrO3P/c6-4-2-1-3-5-10(7,8)9/h1-5H2,(H2,7,8,9).
What are the key properties of 5-bromopentylphosphonic acid?
5-bromopentylphosphonic acid has a molecular weight of 231.03 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentylphosphonic acid is sourced from PubChem (CID 22708594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).