hydroperoxy(phenyl)methanolate

C7H7O3- — CID 21359346

IUPAChydroperoxy(phenyl)methanolate
SMILES[O-]C(OO)c1ccccc1
InChIInChI=1S/C7H7O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,7,9H/q-1
InChIKeyIRWGDUWYEOPJCT-UHFFFAOYSA-N
MW139.13 g/mol
LogP0.54
Rot. Bonds2

About hydroperoxy(phenyl)methanolate

hydroperoxy(phenyl)methanolate (PubChem CID 21359346) has the molecular formula C7H7O3- and a molecular weight of 139.13 g/mol. Its IUPAC name is hydroperoxy(phenyl)methanolate.

Molecular Properties

Compound Namehydroperoxy(phenyl)methanolate
PubChem CID21359346
Molecular FormulaC7H7O3-
Molecular Weight139.13 g/mol
Exact Mass139.04
IUPAC Namehydroperoxy(phenyl)methanolate
SMILES[O-]C(OO)c1ccccc1
InChIInChI=1S/C7H7O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,7,9H/q-1
InChIKeyIRWGDUWYEOPJCT-UHFFFAOYSA-N
XLogP0.54
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanolate
CID 57466266
[hydroperoxy(nitro)methyl]benzene
CID 22662120
sodium diphenylmethanolate
CID 22420719
1,1-dihydroperoxypropan-2-ylbenzene
CID 135041472
CID 87136222
CID 87136222
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
CID 91666684
cumene;hydroxy hypofluorite
CID 175445754
1,2-diphenylethane-1,2-diol
CID 159073808
benzhydrylphosphinous acid
CID 158752392
(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol
CID 89323490
cumene;hydrogen peroxide
CID 21225480
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931

Frequently Asked Questions

What is the IUPAC name of hydroperoxy(phenyl)methanolate?
The IUPAC name of hydroperoxy(phenyl)methanolate (CID 21359346) is hydroperoxy(phenyl)methanolate.
What is the SMILES notation for hydroperoxy(phenyl)methanolate?
The canonical SMILES for hydroperoxy(phenyl)methanolate is [O-]C(OO)c1ccccc1.
What is the InChIKey of hydroperoxy(phenyl)methanolate?
The InChIKey is IRWGDUWYEOPJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,7,9H/q-1.
What are the key properties of hydroperoxy(phenyl)methanolate?
hydroperoxy(phenyl)methanolate has a molecular weight of 139.13 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy(phenyl)methanolate is sourced from PubChem (CID 21359346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).