2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene

C10H12BrClO3S — CID 63051476

IUPAC2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccc(CCl)cc1Br
InChIInChI=1S/C10H12BrClO3S/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6H,4-5,7H2,1H3
InChIKeyJNHBMOJUSKANON-UHFFFAOYSA-N
MW327.63 g/mol
LogP2.61
Rot. Bonds5

About 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene

2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene (PubChem CID 63051476) has the molecular formula C10H12BrClO3S and a molecular weight of 327.63 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
PubChem CID63051476
Molecular FormulaC10H12BrClO3S
Molecular Weight327.63 g/mol
Exact Mass325.94
IUPAC Name2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
SMILESCS(=O)(=O)CCOc1ccc(CCl)cc1Br
InChIInChI=1S/C10H12BrClO3S/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6H,4-5,7H2,1H3
InChIKeyJNHBMOJUSKANON-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.63
LogP ≤ 52.61
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

N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
1-(2-tert-butylsulfonylethoxy)-2-chloro-4-(chloromethyl)benzene
CID 106726569
2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
CID 79222083
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene (CID 63051476) is 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene is CS(=O)(=O)CCOc1ccc(CCl)cc1Br.
What is the InChIKey of 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene?
The InChIKey is JNHBMOJUSKANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO3S/c1-16(13,14)5-4-15-10-3-2-8(7-12)6-9(10)11/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene?
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene has a molecular weight of 327.63 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene is sourced from PubChem (CID 63051476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).