4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene

C11H14BrClO3S — CID 65092693

IUPAC4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
SMILESCCS(=O)(=O)CCCOc1cc(Br)ccc1Cl
InChIInChI=1S/C11H14BrClO3S/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyWVZVFJYXUIXDGX-UHFFFAOYSA-N
MW341.65 g/mol
LogP3.31
Rot. Bonds6

About 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene

4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene (PubChem CID 65092693) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
PubChem CID65092693
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
SMILESCCS(=O)(=O)CCCOc1cc(Br)ccc1Cl
InChIInChI=1S/C11H14BrClO3S/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyWVZVFJYXUIXDGX-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(5-bromo-2-chlorophenyl)-4-ethylsulfonylbutan-1-one
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4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene?
The IUPAC name of 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene (CID 65092693) is 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene?
The canonical SMILES for 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene is CCS(=O)(=O)CCCOc1cc(Br)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene?
The InChIKey is WVZVFJYXUIXDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c1-2-17(14,15)7-3-6-16-11-8-9(12)4-5-10(11)13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene?
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene has a molecular weight of 341.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene is sourced from PubChem (CID 65092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).