benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate

C21H16O7 — CID 87835991

IUPACbenzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
SMILESO=C(OO)c1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C7H6O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;8-7(10-9)6-4-2-1-3-5-6/h1-10H;1-5,9H
InChIKeySPNZLCCIEAYCHC-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.93
Rot. Bonds3

About benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate

benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate (PubChem CID 87835991) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
PubChem CID87835991
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Namebenzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
SMILESO=C(OO)c1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O4.C7H6O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;8-7(10-9)6-4-2-1-3-5-6/h1-10H;1-5,9H
InChIKeySPNZLCCIEAYCHC-UHFFFAOYSA-N
XLogP3.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
benzenecarboperoxoic acid;propane
CID 87106834
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
benzenecarboperoxoic acid;thiophene
CID 174655915
benzoyl benzenecarboperoxoate;1-phenylethanone
CID 158043567
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate?
The IUPAC name of benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate (CID 87835991) is benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate.
What is the SMILES notation for benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate?
The canonical SMILES for benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate is O=C(OO)c1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate?
The InChIKey is SPNZLCCIEAYCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C7H6O3/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12;8-7(10-9)6-4-2-1-3-5-6/h1-10H;1-5,9H.
What are the key properties of benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate?
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate has a molecular weight of 380.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate is sourced from PubChem (CID 87835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).