27-bromoheptacosylphosphonic acid

C27H56BrO3P — CID 87683484

IUPAC27-bromoheptacosylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C27H56BrO3P/c28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(29,30)31/h1-27H2,(H2,29,30,31)
InChIKeyRTGYBGMWKVVXRQ-UHFFFAOYSA-N
MW539.62 g/mol
LogP10.31
Rot. Bonds27

About 27-bromoheptacosylphosphonic acid

27-bromoheptacosylphosphonic acid (PubChem CID 87683484) has the molecular formula C27H56BrO3P and a molecular weight of 539.62 g/mol. Its IUPAC name is 27-bromoheptacosylphosphonic acid.

Molecular Properties

Compound Name27-bromoheptacosylphosphonic acid
PubChem CID87683484
Molecular FormulaC27H56BrO3P
Molecular Weight539.62 g/mol
Exact Mass538.32
IUPAC Name27-bromoheptacosylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C27H56BrO3P/c28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(29,30)31/h1-27H2,(H2,29,30,31)
InChIKeyRTGYBGMWKVVXRQ-UHFFFAOYSA-N
XLogP10.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 510.31
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
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118
5-bromopentylphosphonic acid
CID 22708594
5-phosphonopentylphosphonic acid
CID 2773804
7-sulfanylheptylphosphonic acid
CID 87685663
hexylphosphonic acid;octylphosphonic acid
CID 155346901
24-sulfanyltetracosylphosphonic acid
CID 87685471
17-iodoheptadecylphosphonic acid
CID 87684337
10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767

Frequently Asked Questions

What is the IUPAC name of 27-bromoheptacosylphosphonic acid?
The IUPAC name of 27-bromoheptacosylphosphonic acid (CID 87683484) is 27-bromoheptacosylphosphonic acid.
What is the SMILES notation for 27-bromoheptacosylphosphonic acid?
The canonical SMILES for 27-bromoheptacosylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 27-bromoheptacosylphosphonic acid?
The InChIKey is RTGYBGMWKVVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56BrO3P/c28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(29,30)31/h1-27H2,(H2,29,30,31).
What are the key properties of 27-bromoheptacosylphosphonic acid?
27-bromoheptacosylphosphonic acid has a molecular weight of 539.62 g/mol, XLogP of 10.31, 27 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 27-bromoheptacosylphosphonic acid is sourced from PubChem (CID 87683484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).