4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene

C14H12Cl2O3S — CID 114847043

IUPAC4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C14H12Cl2O3S/c1-20(17,18)13-5-3-12(4-6-13)19-14-7-2-11(16)8-10(14)9-15/h2-8H,9H2,1H3
InChIKeyWLYKBZYAMHDHTR-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.27
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene

4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene (PubChem CID 114847043) has the molecular formula C14H12Cl2O3S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
PubChem CID114847043
Molecular FormulaC14H12Cl2O3S
Molecular Weight331.22 g/mol
Exact Mass329.99
IUPAC Name4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C14H12Cl2O3S/c1-20(17,18)13-5-3-12(4-6-13)19-14-7-2-11(16)8-10(14)9-15/h2-8H,9H2,1H3
InChIKeyWLYKBZYAMHDHTR-UHFFFAOYSA-N
XLogP4.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972
1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
CID 43807153
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
1-[5-chloro-2-(3-methylsulfonylphenoxy)phenyl]-N-methylmethanamine
CID 114856490
1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene
CID 114847104
[3-chloro-4-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 63086683
1-chloro-4-[2-(chloromethyl)phenoxy]benzene;ethane
CID 143444717
1-[4-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846945
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
[2-chloro-6-(4-methylsulfonylphenoxy)phenyl]methanol
CID 43807134
4-chloro-1-(chloromethyl)-2-(4-fluorophenoxy)benzene
CID 114846971

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene (CID 114847043) is 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene is CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2CCl)cc1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene?
The InChIKey is WLYKBZYAMHDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3S/c1-20(17,18)13-5-3-12(4-6-13)19-14-7-2-11(16)8-10(14)9-15/h2-8H,9H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene?
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene has a molecular weight of 331.22 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene is sourced from PubChem (CID 114847043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).