1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene

C16H16Cl2O6S2 — CID 71390594

IUPAC1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
SMILESO=S(=O)(CCOOCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16Cl2O6S2/c17-13-1-5-15(6-2-13)25(19,20)11-9-23-24-10-12-26(21,22)16-7-3-14(18)4-8-16/h1-8H,9-12H2
InChIKeyTXKNIWQEKQHHGM-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.19
Rot. Bonds9

About 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene

1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene (PubChem CID 71390594) has the molecular formula C16H16Cl2O6S2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
PubChem CID71390594
Molecular FormulaC16H16Cl2O6S2
Molecular Weight439.34 g/mol
Exact Mass437.98
IUPAC Name1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
SMILESO=S(=O)(CCOOCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16Cl2O6S2/c17-13-1-5-15(6-2-13)25(19,20)11-9-23-24-10-12-26(21,22)16-7-3-14(18)4-8-16/h1-8H,9-12H2
InChIKeyTXKNIWQEKQHHGM-UHFFFAOYSA-N
XLogP3.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene 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

1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
1-(2-bromoethylsulfonyl)-4-chlorobenzene
CID 18526465
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
1-[2-(4-chlorophenyl)sulfanylethylsulfonyl]-4-methylbenzene
CID 2818837
2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine
CID 103603111
5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912
5-[3-(4-chlorophenyl)sulfonylpropoxy]-2-hydroxybenzoic acid
CID 54039656
3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate
CID 55822858

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene?
The IUPAC name of 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene (CID 71390594) is 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene?
The canonical SMILES for 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene is O=S(=O)(CCOOCCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene?
The InChIKey is TXKNIWQEKQHHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O6S2/c17-13-1-5-15(6-2-13)25(19,20)11-9-23-24-10-12-26(21,22)16-7-3-14(18)4-8-16/h1-8H,9-12H2.
What are the key properties of 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene?
1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene has a molecular weight of 439.34 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene is sourced from PubChem (CID 71390594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).