[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate

C18H16O8P2 — CID 90308699

IUPAC[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1)Oc1cccc(OP(=O)(O)Oc2ccccc2)c1
InChIInChI=1S/C18H16O8P2/c19-27(20,23-15-8-3-1-4-9-15)25-17-12-7-13-18(14-17)26-28(21,22)24-16-10-5-2-6-11-16/h1-14H,(H,19,20)(H,21,22)
InChIKeyOPVXDIHIVFHQJF-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.80
Rot. Bonds8

About [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate

[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate (PubChem CID 90308699) has the molecular formula C18H16O8P2 and a molecular weight of 422.27 g/mol. Its IUPAC name is [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate
PubChem CID90308699
Molecular FormulaC18H16O8P2
Molecular Weight422.27 g/mol
Exact Mass422.03
IUPAC Name[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate
SMILESO=P(O)(Oc1ccccc1)Oc1cccc(OP(=O)(O)Oc2ccccc2)c1
InChIInChI=1S/C18H16O8P2/c19-27(20,23-15-8-3-1-4-9-15)25-17-12-7-13-18(14-17)26-28(21,22)24-16-10-5-2-6-11-16/h1-14H,(H,19,20)(H,21,22)
InChIKeyOPVXDIHIVFHQJF-UHFFFAOYSA-N
XLogP4.80
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate?
The IUPAC name of [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate (CID 90308699) is [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate.
What is the SMILES notation for [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate?
The canonical SMILES for [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate is O=P(O)(Oc1ccccc1)Oc1cccc(OP(=O)(O)Oc2ccccc2)c1.
What is the InChIKey of [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate?
The InChIKey is OPVXDIHIVFHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8P2/c19-27(20,23-15-8-3-1-4-9-15)25-17-12-7-13-18(14-17)26-28(21,22)24-16-10-5-2-6-11-16/h1-14H,(H,19,20)(H,21,22).
What are the key properties of [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate?
[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate has a molecular weight of 422.27 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate is sourced from PubChem (CID 90308699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).