2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene

C16H24Br4O6P2 — CID 87119902

IUPAC2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene
SMILESCCOP(=O)(OCC)C(Br)c1cccc(C(Br)(Br)P(=O)(OCC)OCC)c1Br
InChIInChI=1S/C16H24Br4O6P2/c1-5-23-27(21,24-6-2)15(18)12-10-9-11-13(14(12)17)16(19,20)28(22,25-7-3)26-8-4/h9-11,15H,5-8H2,1-4H3
InChIKeySPQWKMHUKNTLAS-UHFFFAOYSA-N
MW693.93 g/mol
LogP8.27
Rot. Bonds12

About 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene

2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene (PubChem CID 87119902) has the molecular formula C16H24Br4O6P2 and a molecular weight of 693.93 g/mol. Its IUPAC name is 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene.

Molecular Properties

Compound Name2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene
PubChem CID87119902
Molecular FormulaC16H24Br4O6P2
Molecular Weight693.93 g/mol
Exact Mass689.78
IUPAC Name2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene
SMILESCCOP(=O)(OCC)C(Br)c1cccc(C(Br)(Br)P(=O)(OCC)OCC)c1Br
InChIInChI=1S/C16H24Br4O6P2/c1-5-23-27(21,24-6-2)15(18)12-10-9-11-13(14(12)17)16(19,20)28(22,25-7-3)26-8-4/h9-11,15H,5-8H2,1-4H3
InChIKeySPQWKMHUKNTLAS-UHFFFAOYSA-N
XLogP8.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene?
The IUPAC name of 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene (CID 87119902) is 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene.
What is the SMILES notation for 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene?
The canonical SMILES for 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene is CCOP(=O)(OCC)C(Br)c1cccc(C(Br)(Br)P(=O)(OCC)OCC)c1Br.
What is the InChIKey of 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene?
The InChIKey is SPQWKMHUKNTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br4O6P2/c1-5-23-27(21,24-6-2)15(18)12-10-9-11-13(14(12)17)16(19,20)28(22,25-7-3)26-8-4/h9-11,15H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene?
2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene has a molecular weight of 693.93 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo(diethoxyphosphoryl)methyl]-3-[dibromo(diethoxyphosphoryl)methyl]benzene is sourced from PubChem (CID 87119902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).