4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene

C11H15BrO4S — CID 54914887

IUPAC4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
SMILESCOc1ccc(CBr)cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H15BrO4S/c1-15-10-4-3-9(8-12)7-11(10)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHFQCZADGLXFJAS-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.01
Rot. Bonds6

About 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene

4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene (PubChem CID 54914887) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
PubChem CID54914887
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
SMILESCOc1ccc(CBr)cc1OCCS(C)(=O)=O
InChIInChI=1S/C11H15BrO4S/c1-15-10-4-3-9(8-12)7-11(10)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHFQCZADGLXFJAS-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
2-methoxy-4-methyl-1-(2-methylsulfonylethoxy)benzene
CID 58551430
2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
4-(bromomethyl)-1-butoxy-2-methoxybenzene
CID 43141728
4-(bromomethyl)-1-(2-fluoroethoxy)-2-methoxybenzene
CID 80694773
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene (CID 54914887) is 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene is COc1ccc(CBr)cc1OCCS(C)(=O)=O.
What is the InChIKey of 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene?
The InChIKey is HFQCZADGLXFJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-15-10-4-3-9(8-12)7-11(10)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene?
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene has a molecular weight of 323.21 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene is sourced from PubChem (CID 54914887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).