2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene

C11H14BrClO3S — CID 114320876

IUPAC2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1cccc(Cl)c1CBr
InChIInChI=1S/C11H14BrClO3S/c1-17(14,15)7-3-6-16-11-5-2-4-10(13)9(11)8-12/h2,4-5H,3,6-8H2,1H3
InChIKeyHCLHLNBDEDCSDX-UHFFFAOYSA-N
MW341.65 g/mol
LogP3.05
Rot. Bonds6

About 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene

2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene (PubChem CID 114320876) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
PubChem CID114320876
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
SMILESCS(=O)(=O)CCCOc1cccc(Cl)c1CBr
InChIInChI=1S/C11H14BrClO3S/c1-17(14,15)7-3-6-16-11-5-2-4-10(13)9(11)8-12/h2,4-5H,3,6-8H2,1H3
InChIKeyHCLHLNBDEDCSDX-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
N-[[2-chloro-6-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 114318919
2-(bromomethyl)-1-chloro-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 114320878
2-bromo-3-(3-methylsulfonylpropoxy)pyridine
CID 63239076
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
1-(bromomethyl)-2-(2-methylsulfonylethoxy)naphthalene
CID 54915025
2-(bromomethyl)-1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 113277003
1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 112608503
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
CID 114320906
3-(2-chlorophenoxy)propane-1-sulfonyl fluoride
CID 165461018

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene?
The IUPAC name of 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene (CID 114320876) is 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene is CS(=O)(=O)CCCOc1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene?
The InChIKey is HCLHLNBDEDCSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c1-17(14,15)7-3-6-16-11-5-2-4-10(13)9(11)8-12/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene?
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene has a molecular weight of 341.65 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene is sourced from PubChem (CID 114320876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).