[2-chlorooctyl(ethoxy)phosphoryl]benzene

C16H26ClO2P — CID 135065727

IUPAC[2-chlorooctyl(ethoxy)phosphoryl]benzene
SMILESCCCCCCC(Cl)CP(=O)(OCC)c1ccccc1
InChIInChI=1S/C16H26ClO2P/c1-3-5-6-8-11-15(17)14-20(18,19-4-2)16-12-9-7-10-13-16/h7,9-10,12-13,15H,3-6,8,11,14H2,1-2H3
InChIKeyBJRMHCXQIGAZEI-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.20
Rot. Bonds10

About [2-chlorooctyl(ethoxy)phosphoryl]benzene

[2-chlorooctyl(ethoxy)phosphoryl]benzene (PubChem CID 135065727) has the molecular formula C16H26ClO2P and a molecular weight of 316.81 g/mol. Its IUPAC name is [2-chlorooctyl(ethoxy)phosphoryl]benzene.

Molecular Properties

Compound Name[2-chlorooctyl(ethoxy)phosphoryl]benzene
PubChem CID135065727
Molecular FormulaC16H26ClO2P
Molecular Weight316.81 g/mol
Exact Mass316.14
IUPAC Name[2-chlorooctyl(ethoxy)phosphoryl]benzene
SMILESCCCCCCC(Cl)CP(=O)(OCC)c1ccccc1
InChIInChI=1S/C16H26ClO2P/c1-3-5-6-8-11-15(17)14-20(18,19-4-2)16-12-9-7-10-13-16/h7,9-10,12-13,15H,3-6,8,11,14H2,1-2H3
InChIKeyBJRMHCXQIGAZEI-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [2-chlorooctyl(ethoxy)phosphoryl]benzene?
The IUPAC name of [2-chlorooctyl(ethoxy)phosphoryl]benzene (CID 135065727) is [2-chlorooctyl(ethoxy)phosphoryl]benzene.
What is the SMILES notation for [2-chlorooctyl(ethoxy)phosphoryl]benzene?
The canonical SMILES for [2-chlorooctyl(ethoxy)phosphoryl]benzene is CCCCCCC(Cl)CP(=O)(OCC)c1ccccc1.
What is the InChIKey of [2-chlorooctyl(ethoxy)phosphoryl]benzene?
The InChIKey is BJRMHCXQIGAZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClO2P/c1-3-5-6-8-11-15(17)14-20(18,19-4-2)16-12-9-7-10-13-16/h7,9-10,12-13,15H,3-6,8,11,14H2,1-2H3.
What are the key properties of [2-chlorooctyl(ethoxy)phosphoryl]benzene?
[2-chlorooctyl(ethoxy)phosphoryl]benzene has a molecular weight of 316.81 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chlorooctyl(ethoxy)phosphoryl]benzene is sourced from PubChem (CID 135065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).