bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate

C24H21O10P — CID 87127144

IUPACbis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOP(=O)(OOC(=O)c1ccccc1C)OOC(=O)c1ccccc1C
InChIInChI=1S/C24H21O10P/c1-16-10-4-7-13-19(16)22(25)29-32-35(28,33-30-23(26)20-14-8-5-11-17(20)2)34-31-24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3
InChIKeyRGLSWUDWHPVBFF-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.39
Rot. Bonds9

About bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate

bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate (PubChem CID 87127144) has the molecular formula C24H21O10P and a molecular weight of 500.40 g/mol. Its IUPAC name is bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namebis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
PubChem CID87127144
Molecular FormulaC24H21O10P
Molecular Weight500.40 g/mol
Exact Mass500.09
IUPAC Namebis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
SMILESCc1ccccc1C(=O)OOP(=O)(OOC(=O)c1ccccc1C)OOC(=O)c1ccccc1C
InChIInChI=1S/C24H21O10P/c1-16-10-4-7-13-19(16)22(25)29-32-35(28,33-30-23(26)20-14-8-5-11-17(20)2)34-31-24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3
InChIKeyRGLSWUDWHPVBFF-UHFFFAOYSA-N
XLogP5.39
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

phosphono 2-methylbenzoate
CID 66728080
bromo 2-methylbenzoate
CID 67185739
2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
ethane;methane;methyl 2-methylbenzoate
CID 168902289
benzamido 2-methylbenzoate
CID 5260358
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
nitroso 2-methylbenzoate
CID 175187431
trimethylsilyl 2-methylbenzoate
CID 577266
[2-(2-methylbenzoyl)peroxycyclohexyl] 2-methylbenzenecarboperoxoate
CID 173265290
prop-2-ynyl 2-methylbenzenecarboperoxoate
CID 174519881
bis(2-methylbenzoic acid);hydrate
CID 69398343

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate?
The IUPAC name of bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate (CID 87127144) is bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate.
What is the SMILES notation for bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate?
The canonical SMILES for bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate is Cc1ccccc1C(=O)OOP(=O)(OOC(=O)c1ccccc1C)OOC(=O)c1ccccc1C.
What is the InChIKey of bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate?
The InChIKey is RGLSWUDWHPVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21O10P/c1-16-10-4-7-13-19(16)22(25)29-32-35(28,33-30-23(26)20-14-8-5-11-17(20)2)34-31-24(27)21-15-9-6-12-18(21)3/h4-15H,1-3H3.
What are the key properties of bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate?
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate has a molecular weight of 500.40 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate is sourced from PubChem (CID 87127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).