[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate

C18H33O12P3 — CID 101168778

IUPAC[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(OP(=O)(OCC)OCC)cc(OP(=O)(OCC)OCC)c1
InChIInChI=1S/C18H33O12P3/c1-7-22-31(19,23-8-2)28-16-13-17(29-32(20,24-9-3)25-10-4)15-18(14-16)30-33(21,26-11-5)27-12-6/h13-15H,7-12H2,1-6H3
InChIKeyVANHELHHUHVUDM-UHFFFAOYSA-N
MW534.37 g/mol
LogP6.37
Rot. Bonds18

About [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate

[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate (PubChem CID 101168778) has the molecular formula C18H33O12P3 and a molecular weight of 534.37 g/mol. Its IUPAC name is [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate.

Molecular Properties

Compound Name[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
PubChem CID101168778
Molecular FormulaC18H33O12P3
Molecular Weight534.37 g/mol
Exact Mass534.12
IUPAC Name[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(OP(=O)(OCC)OCC)cc(OP(=O)(OCC)OCC)c1
InChIInChI=1S/C18H33O12P3/c1-7-22-31(19,23-8-2)28-16-13-17(29-32(20,24-9-3)25-10-4)15-18(14-16)30-33(21,26-11-5)27-12-6/h13-15H,7-12H2,1-6H3
InChIKeyVANHELHHUHVUDM-UHFFFAOYSA-N
XLogP6.37
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.37
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl) diethyl phosphate
CID 86127632
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
diethyl (4-formylphenyl) phosphate
CID 10539111
2,1,3-benzoxadiazol-5-yl diethyl phosphate
CID 154381505
ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
CID 58527776
diethyl (3-nitrophenyl) phosphate
CID 521179
4-diethoxyphosphoryloxy-N-hydroxybenzeneamine oxide
CID 163180334
(3,5-dimethoxyphenyl)methyl diethyl phosphate
CID 10828324
diethyl (2,3,4,5,6-pentafluorophenyl) phosphate
CID 15396735
(4-diethoxyphosphoryloxyphenyl)methyl carbonochloridate
CID 131976846
diethyl [3-[(E)-2-pyridin-4-ylethenyl]phenyl] phosphate
CID 125496991

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate?
The IUPAC name of [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate (CID 101168778) is [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate.
What is the SMILES notation for [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate?
The canonical SMILES for [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1cc(OP(=O)(OCC)OCC)cc(OP(=O)(OCC)OCC)c1.
What is the InChIKey of [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate?
The InChIKey is VANHELHHUHVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O12P3/c1-7-22-31(19,23-8-2)28-16-13-17(29-32(20,24-9-3)25-10-4)15-18(14-16)30-33(21,26-11-5)27-12-6/h13-15H,7-12H2,1-6H3.
What are the key properties of [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate?
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate has a molecular weight of 534.37 g/mol, XLogP of 6.37, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate is sourced from PubChem (CID 101168778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).