sodium phenylperoxybenzene

C12H9NaO2 — CID 174640898

IUPACsodium phenylperoxybenzene
SMILES[Na+].[c-]1ccccc1OOc1ccccc1
InChIInChI=1S/C12H9O2.Na/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h1-9H;/q-1;+1
InChIKeyIYEARIBEEHODPV-UHFFFAOYSA-N
MW208.19 g/mol
LogP-0.14
Rot. Bonds3

About sodium phenylperoxybenzene

sodium phenylperoxybenzene (PubChem CID 174640898) has the molecular formula C12H9NaO2 and a molecular weight of 208.19 g/mol. Its IUPAC name is sodium phenylperoxybenzene.

Molecular Properties

Compound Namesodium phenylperoxybenzene
PubChem CID174640898
Molecular FormulaC12H9NaO2
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Namesodium phenylperoxybenzene
SMILES[Na+].[c-]1ccccc1OOc1ccccc1
InChIInChI=1S/C12H9O2.Na/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h1-9H;/q-1;+1
InChIKeyIYEARIBEEHODPV-UHFFFAOYSA-N
XLogP-0.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;phenoxybenzene;chloride
CID 139896734
azane;phenylperoxybenzene
CID 174490395
bis(chloropalladium(1+));bis(diphenyl phenyl phosphite)
CID 71573919
potassium;hydride;phenylperoxybenzene
CID 174274599
methanidyloxybenzene;uranium(2+)
CID 145059965
phenoxy hypochlorite
CID 18939078
methyl phenyl carbonate
CID 101152572
zinc;phenyl acetate;iodide
CID 73011099
lithium ethoxybenzene
CID 15579198
carbanide;chloroiridium(2+);methyl-phenoxy-(phenoxy)phosphanium;2-pyridin-2-ylpyridine
CID 58402214
anthracene;benzene;naphthalene;phenylbenzene;bis(uranium(2+))
CID 159198266
O-phenoxy methanethioate
CID 173099719

Frequently Asked Questions

What is the IUPAC name of sodium phenylperoxybenzene?
The IUPAC name of sodium phenylperoxybenzene (CID 174640898) is sodium phenylperoxybenzene.
What is the SMILES notation for sodium phenylperoxybenzene?
The canonical SMILES for sodium phenylperoxybenzene is [Na+].[c-]1ccccc1OOc1ccccc1.
What is the InChIKey of sodium phenylperoxybenzene?
The InChIKey is IYEARIBEEHODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O2.Na/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h1-9H;/q-1;+1.
What are the key properties of sodium phenylperoxybenzene?
sodium phenylperoxybenzene has a molecular weight of 208.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium phenylperoxybenzene is sourced from PubChem (CID 174640898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).