[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite

C16H10Cl4O4 — CID 88934882

IUPAC[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(-c2cc(COCl)cc(COCl)c2)c1
InChIInChI=1S/C16H10Cl4O4/c17-15(21)13-4-12(5-14(6-13)16(18)22)11-2-9(7-23-19)1-10(3-11)8-24-20/h1-6H,7-8H2
InChIKeyUFYWXTXIJKWFJA-UHFFFAOYSA-N
MW408.06 g/mol
LogP5.45
Rot. Bonds7

About [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite

[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite (PubChem CID 88934882) has the molecular formula C16H10Cl4O4 and a molecular weight of 408.06 g/mol. Its IUPAC name is [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite.

Molecular Properties

Compound Name[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite
PubChem CID88934882
Molecular FormulaC16H10Cl4O4
Molecular Weight408.06 g/mol
Exact Mass405.93
IUPAC Name[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(-c2cc(COCl)cc(COCl)c2)c1
InChIInChI=1S/C16H10Cl4O4/c17-15(21)13-4-12(5-14(6-13)16(18)22)11-2-9(7-23-19)1-10(3-11)8-24-20/h1-6H,7-8H2
InChIKeyUFYWXTXIJKWFJA-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.06
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite?
The IUPAC name of [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite (CID 88934882) is [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite.
What is the SMILES notation for [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite?
The canonical SMILES for [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite is O=C(Cl)c1cc(C(=O)Cl)cc(-c2cc(COCl)cc(COCl)c2)c1.
What is the InChIKey of [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite?
The InChIKey is UFYWXTXIJKWFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4O4/c17-15(21)13-4-12(5-14(6-13)16(18)22)11-2-9(7-23-19)1-10(3-11)8-24-20/h1-6H,7-8H2.
What are the key properties of [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite?
[3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite has a molecular weight of 408.06 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chlorooxymethyl)-5-(3,5-dicarbonochloridoylphenyl)phenyl]methyl hypochlorite is sourced from PubChem (CID 88934882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).