1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene

C14H18Cl2O3S — CID 114320751

IUPAC1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene
SMILESCS(=O)(=O)C1CCCC(Oc2cccc(Cl)c2CCl)C1
InChIInChI=1S/C14H18Cl2O3S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(16)12(14)9-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3
InChIKeyKXWXDLVWOLWBFL-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.81
Rot. Bonds4

About 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene

1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene (PubChem CID 114320751) has the molecular formula C14H18Cl2O3S and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene
PubChem CID114320751
Molecular FormulaC14H18Cl2O3S
Molecular Weight337.27 g/mol
Exact Mass336.04
IUPAC Name1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene
SMILESCS(=O)(=O)C1CCCC(Oc2cccc(Cl)c2CCl)C1
InChIInChI=1S/C14H18Cl2O3S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(16)12(14)9-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3
InChIKeyKXWXDLVWOLWBFL-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.81
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

[3-chloro-2-(3-methylsulfonylcyclohexyl)oxyphenyl]methanamine
CID 115951963
2-fluoro-6-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 107013979
1-(2-chloro-6-cyclohexyloxyphenyl)propan-2-amine
CID 114321808
5-fluoro-2-(3-methylsulfonylcyclohexyl)oxybenzoic acid
CID 115297907
1,2-dichloro-3-cyclobutyloxybenzene
CID 130038402
1-[2-chloro-6-(3-ethylcyclohexyl)oxyphenyl]butan-2-amine
CID 114322092
1-[3-fluoro-4-(3-methylsulfonylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 107686626
5-amino-2-(3-methylsulfonylcyclohexyl)oxybenzamide
CID 106956107
(1S)-1-[4-bromo-2-(3-methylsulfonylcyclohexyl)oxyphenyl]ethanamine
CID 102946952
1-chloro-2-(3-ethylcyclohexyl)oxybenzene
CID 64763442
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
CID 43807153

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene (CID 114320751) is 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene is CS(=O)(=O)C1CCCC(Oc2cccc(Cl)c2CCl)C1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene?
The InChIKey is KXWXDLVWOLWBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O3S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(16)12(14)9-15/h3,6-7,10-11H,2,4-5,8-9H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene?
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylcyclohexyl)oxybenzene has a molecular weight of 337.27 g/mol, XLogP of 3.81, 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-(3-methylsulfonylcyclohexyl)oxybenzene is sourced from PubChem (CID 114320751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).