1,3,5-tris(diethoxyphosphorylmethyl)benzene

C21H39O9P3 — CID 10984242

IUPAC1,3,5-tris(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C21H39O9P3/c1-7-25-31(22,26-8-2)16-19-13-20(17-32(23,27-9-3)28-10-4)15-21(14-19)18-33(24,29-11-5)30-12-6/h13-15H,7-12,16-18H2,1-6H3
InChIKeyVXMDPGKNXQZYNZ-UHFFFAOYSA-N
MW528.46 g/mol
LogP6.98
Rot. Bonds18

About 1,3,5-tris(diethoxyphosphorylmethyl)benzene

1,3,5-tris(diethoxyphosphorylmethyl)benzene (PubChem CID 10984242) has the molecular formula C21H39O9P3 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1,3,5-tris(diethoxyphosphorylmethyl)benzene.

Molecular Properties

Compound Name1,3,5-tris(diethoxyphosphorylmethyl)benzene
PubChem CID10984242
Molecular FormulaC21H39O9P3
Molecular Weight528.46 g/mol
Exact Mass528.18
IUPAC Name1,3,5-tris(diethoxyphosphorylmethyl)benzene
SMILESCCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1)OCC
InChIInChI=1S/C21H39O9P3/c1-7-25-31(22,26-8-2)16-19-13-20(17-32(23,27-9-3)28-10-4)15-21(14-19)18-33(24,29-11-5)30-12-6/h13-15H,7-12,16-18H2,1-6H3
InChIKeyVXMDPGKNXQZYNZ-UHFFFAOYSA-N
XLogP6.98
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 14122
CID 14122
CID 3050
CID 3050
CID 123200
CID 123200
CID 78303
CID 78303
CID 99789
CID 99789
CID 5381006
CID 5381006
CID 206739
CID 206739
CID 99790
CID 99790
CID 3057415
CID 3057415
CID 177024
CID 177024
CID 23643216
CID 23643216
CID 25207861
CID 25207861

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(diethoxyphosphorylmethyl)benzene?
The IUPAC name of 1,3,5-tris(diethoxyphosphorylmethyl)benzene (CID 10984242) is 1,3,5-tris(diethoxyphosphorylmethyl)benzene.
What is the SMILES notation for 1,3,5-tris(diethoxyphosphorylmethyl)benzene?
The canonical SMILES for 1,3,5-tris(diethoxyphosphorylmethyl)benzene is CCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc(CP(=O)(OCC)OCC)c1)OCC.
What is the InChIKey of 1,3,5-tris(diethoxyphosphorylmethyl)benzene?
The InChIKey is VXMDPGKNXQZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O9P3/c1-7-25-31(22,26-8-2)16-19-13-20(17-32(23,27-9-3)28-10-4)15-21(14-19)18-33(24,29-11-5)30-12-6/h13-15H,7-12,16-18H2,1-6H3.
What are the key properties of 1,3,5-tris(diethoxyphosphorylmethyl)benzene?
1,3,5-tris(diethoxyphosphorylmethyl)benzene has a molecular weight of 528.46 g/mol, XLogP of 6.98, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(diethoxyphosphorylmethyl)benzene is sourced from PubChem (CID 10984242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).