2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene

C11H14Br2O3S — CID 63052658

IUPAC2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
SMILESCCS(=O)(=O)CCOc1ccc(CBr)cc1Br
InChIInChI=1S/C11H14Br2O3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyUBAQMBJYWOGVJX-UHFFFAOYSA-N
MW386.11 g/mol
LogP3.16
Rot. Bonds6

About 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene

2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene (PubChem CID 63052658) has the molecular formula C11H14Br2O3S and a molecular weight of 386.11 g/mol. Its IUPAC name is 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
PubChem CID63052658
Molecular FormulaC11H14Br2O3S
Molecular Weight386.11 g/mol
Exact Mass383.90
IUPAC Name2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
SMILESCCS(=O)(=O)CCOc1ccc(CBr)cc1Br
InChIInChI=1S/C11H14Br2O3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyUBAQMBJYWOGVJX-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 53.16
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-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 107691560
2-(bromomethyl)-3-(2-ethylsulfonylethoxy)-6-methylpyridine
CID 79169208
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene?
The IUPAC name of 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene (CID 63052658) is 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene.
What is the SMILES notation for 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene?
The canonical SMILES for 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene is CCS(=O)(=O)CCOc1ccc(CBr)cc1Br.
What is the InChIKey of 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene?
The InChIKey is UBAQMBJYWOGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O3S/c1-2-17(14,15)6-5-16-11-4-3-9(8-12)7-10(11)13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene?
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene has a molecular weight of 386.11 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene is sourced from PubChem (CID 63052658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).