[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate

C18H15O8P — CID 175372696

IUPAC[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(OOc2ccccc2)c1OOc1ccccc1
InChIInChI=1S/C18H15O8P/c19-27(20,21)26-17-13-7-12-16(24-22-14-8-3-1-4-9-14)18(17)25-23-15-10-5-2-6-11-15/h1-13H,(H2,19,20,21)
InChIKeyQLKNWMNBAAFZKS-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.90
Rot. Bonds8

About [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate

[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate (PubChem CID 175372696) has the molecular formula C18H15O8P and a molecular weight of 390.28 g/mol. Its IUPAC name is [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate
PubChem CID175372696
Molecular FormulaC18H15O8P
Molecular Weight390.28 g/mol
Exact Mass390.05
IUPAC Name[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(OOc2ccccc2)c1OOc1ccccc1
InChIInChI=1S/C18H15O8P/c19-27(20,21)26-17-13-7-12-16(24-22-14-8-3-1-4-9-14)18(17)25-23-15-10-5-2-6-11-15/h1-13H,(H2,19,20,21)
InChIKeyQLKNWMNBAAFZKS-UHFFFAOYSA-N
XLogP3.90
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate (CID 175372696) is [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(OOc2ccccc2)c1OOc1ccccc1.
What is the InChIKey of [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate?
The InChIKey is QLKNWMNBAAFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O8P/c19-27(20,21)26-17-13-7-12-16(24-22-14-8-3-1-4-9-14)18(17)25-23-15-10-5-2-6-11-15/h1-13H,(H2,19,20,21).
What are the key properties of [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate?
[2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate has a molecular weight of 390.28 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(phenylperoxy)phenyl] dihydrogen phosphate is sourced from PubChem (CID 175372696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).