benzoyl 3-chlorobenzenecarboperoxoate

C14H9ClO4 — CID 174735202

IUPACbenzoyl 3-chlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C14H9ClO4/c15-12-8-4-7-11(9-12)14(17)19-18-13(16)10-5-2-1-3-6-10/h1-9H
InChIKeySPTUHGBAEZAGAF-UHFFFAOYSA-N
MW276.68 g/mol
LogP3.27
Rot. Bonds2

About benzoyl 3-chlorobenzenecarboperoxoate

benzoyl 3-chlorobenzenecarboperoxoate (PubChem CID 174735202) has the molecular formula C14H9ClO4 and a molecular weight of 276.68 g/mol. Its IUPAC name is benzoyl 3-chlorobenzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 3-chlorobenzenecarboperoxoate
PubChem CID174735202
Molecular FormulaC14H9ClO4
Molecular Weight276.68 g/mol
Exact Mass276.02
IUPAC Namebenzoyl 3-chlorobenzenecarboperoxoate
SMILESO=C(OOC(=O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C14H9ClO4/c15-12-8-4-7-11(9-12)14(17)19-18-13(16)10-5-2-1-3-6-10/h1-9H
InChIKeySPTUHGBAEZAGAF-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloro 3-chlorobenzenecarboperoxoate
CID 87849518
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
benzoic acid;3-chlorobenzoic acid
CID 162034638
[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
CID 135084757

Frequently Asked Questions

What is the IUPAC name of benzoyl 3-chlorobenzenecarboperoxoate?
The IUPAC name of benzoyl 3-chlorobenzenecarboperoxoate (CID 174735202) is benzoyl 3-chlorobenzenecarboperoxoate.
What is the SMILES notation for benzoyl 3-chlorobenzenecarboperoxoate?
The canonical SMILES for benzoyl 3-chlorobenzenecarboperoxoate is O=C(OOC(=O)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of benzoyl 3-chlorobenzenecarboperoxoate?
The InChIKey is SPTUHGBAEZAGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO4/c15-12-8-4-7-11(9-12)14(17)19-18-13(16)10-5-2-1-3-6-10/h1-9H.
What are the key properties of benzoyl 3-chlorobenzenecarboperoxoate?
benzoyl 3-chlorobenzenecarboperoxoate has a molecular weight of 276.68 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 3-chlorobenzenecarboperoxoate is sourced from PubChem (CID 174735202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).