[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate

C20H20O7P2 — CID 87480708

IUPAC[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C20H20O7P2/c1-16-8-12-19(13-9-16)25-29(23,26-20-14-10-17(2)11-15-20)27-28(21,22)24-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,21,22)
InChIKeySPKCWEGPBVEHQF-UHFFFAOYSA-N
MW434.32 g/mol
LogP6.07
Rot. Bonds8

About [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate

[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate (PubChem CID 87480708) has the molecular formula C20H20O7P2 and a molecular weight of 434.32 g/mol. Its IUPAC name is [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate.

Molecular Properties

Compound Name[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
PubChem CID87480708
Molecular FormulaC20H20O7P2
Molecular Weight434.32 g/mol
Exact Mass434.07
IUPAC Name[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C20H20O7P2/c1-16-8-12-19(13-9-16)25-29(23,26-20-14-10-17(2)11-15-20)27-28(21,22)24-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,21,22)
InChIKeySPKCWEGPBVEHQF-UHFFFAOYSA-N
XLogP6.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
diiminoazanium;diphenyl hydrogen phosphate;toluene
CID 174944323
methane;phenyl phosphono hydrogen phosphate
CID 88820079
diphenyl hydrogen phosphate;silane
CID 175425543
CID 67928069
CID 67928069
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
alumane;tris(4-methylphenyl) phosphate
CID 174515145
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate?
The IUPAC name of [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate (CID 87480708) is [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate.
What is the SMILES notation for [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate?
The canonical SMILES for [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)OP(=O)(O)Oc2ccccc2)cc1.
What is the InChIKey of [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate?
The InChIKey is SPKCWEGPBVEHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7P2/c1-16-8-12-19(13-9-16)25-29(23,26-20-14-10-17(2)11-15-20)27-28(21,22)24-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,21,22).
What are the key properties of [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate?
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate has a molecular weight of 434.32 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate is sourced from PubChem (CID 87480708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).