1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene

C14H12Cl2O3S — CID 43807153

IUPAC1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C14H12Cl2O3S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(16)12(14)9-15/h2-8H,9H2,1H3
InChIKeyFAFGFKWAPFQIKL-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.27
Rot. Bonds4

About 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene

1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene (PubChem CID 43807153) has the molecular formula C14H12Cl2O3S and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
PubChem CID43807153
Molecular FormulaC14H12Cl2O3S
Molecular Weight331.22 g/mol
Exact Mass329.99
IUPAC Name1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
SMILESCS(=O)(=O)c1ccc(Oc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C14H12Cl2O3S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(16)12(14)9-15/h2-8H,9H2,1H3
InChIKeyFAFGFKWAPFQIKL-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

[2-chloro-6-(4-methylsulfonylphenoxy)phenyl]methanol
CID 43807134
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043
[2-bromo-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 114879942
1-(4-butan-2-ylphenoxy)-3-chloro-2-(chloromethyl)benzene
CID 107666166
[2-fluoro-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 79517826
2-chloro-6-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 62495683
2-chloro-5-[3-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 63565892
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
CID 28947069
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene (CID 43807153) is 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene is CS(=O)(=O)c1ccc(Oc2cccc(Cl)c2CCl)cc1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene?
The InChIKey is FAFGFKWAPFQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(16)12(14)9-15/h2-8H,9H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene?
1-chloro-2-(chloromethyl)-3-(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 1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene is sourced from PubChem (CID 43807153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).