[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate

C23H40BrO5P — CID 19939572

IUPAC[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate
SMILESCCCCCCCCCCCCCC(CC)OOP(=O)(O)Oc1cccc(CBr)c1
InChIInChI=1S/C23H40BrO5P/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)27-29-30(25,26)28-23-18-15-16-21(19-23)20-24/h15-16,18-19,22H,3-14,17,20H2,1-2H3,(H,25,26)
InChIKeyVSSPNBYKVYSWSV-UHFFFAOYSA-N
MW507.45 g/mol
LogP8.49
Rot. Bonds19

About [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate

[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate (PubChem CID 19939572) has the molecular formula C23H40BrO5P and a molecular weight of 507.45 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate
PubChem CID19939572
Molecular FormulaC23H40BrO5P
Molecular Weight507.45 g/mol
Exact Mass506.18
IUPAC Name[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate
SMILESCCCCCCCCCCCCCC(CC)OOP(=O)(O)Oc1cccc(CBr)c1
InChIInChI=1S/C23H40BrO5P/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)27-29-30(25,26)28-23-18-15-16-21(19-23)20-24/h15-16,18-19,22H,3-14,17,20H2,1-2H3,(H,25,26)
InChIKeyVSSPNBYKVYSWSV-UHFFFAOYSA-N
XLogP8.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
[3-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14819657
didecan-3-yl hydrogen phosphate
CID 22497654
(3-hexadecoxy-2-propoxypropyl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743964
hexyl phenyl hydrogen phosphate
CID 66863526
[3-(3-dodecylphenoxy)-2-methoxypropyl] [3-(pyridin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate
CID 19743808
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
(3-propylphenyl) dihydrogen phosphate
CID 139845836
[3-(3-dodecoxyphenoxy)-2-methoxypropyl] [3-(isoquinolin-2-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19743881
ethoxy (3-methylphenyl) hydrogen phosphate
CID 172816052

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate?
The IUPAC name of [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate (CID 19939572) is [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate.
What is the SMILES notation for [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate?
The canonical SMILES for [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate is CCCCCCCCCCCCCC(CC)OOP(=O)(O)Oc1cccc(CBr)c1.
What is the InChIKey of [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate?
The InChIKey is VSSPNBYKVYSWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BrO5P/c1-3-5-6-7-8-9-10-11-12-13-14-17-22(4-2)27-29-30(25,26)28-23-18-15-16-21(19-23)20-24/h15-16,18-19,22H,3-14,17,20H2,1-2H3,(H,25,26).
What are the key properties of [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate?
[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate has a molecular weight of 507.45 g/mol, XLogP of 8.49, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate is sourced from PubChem (CID 19939572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).