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

C11H15BrO4S — CID 61057805

IUPAC2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
SMILESCOc1ccc(OCCS(C)(=O)=O)c(CBr)c1
InChIInChI=1S/C11H15BrO4S/c1-15-10-3-4-11(9(7-10)8-12)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZJOQIFGKHYUTNX-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.01
Rot. Bonds6

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

2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene (PubChem CID 61057805) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
PubChem CID61057805
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
SMILESCOc1ccc(OCCS(C)(=O)=O)c(CBr)c1
InChIInChI=1S/C11H15BrO4S/c1-15-10-3-4-11(9(7-10)8-12)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3
InChIKeyZJOQIFGKHYUTNX-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

[5-methoxy-2-(2-methylsulfonylethoxy)phenyl]methanol
CID 60915794
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
4-(bromomethyl)-1-methoxy-2-(2-methylsulfonylethoxy)benzene
CID 54914887
2-(bromomethyl)-4-fluoro-1-(3-methylsulfonylpropoxy)benzene
CID 107699042
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
1-[5-methoxy-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728338
3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43646356
2-methoxy-4-methyl-1-(2-methylsulfonylethoxy)benzene
CID 58551430
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591
2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
CID 114200331
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene (CID 61057805) is 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene is COc1ccc(OCCS(C)(=O)=O)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene?
The InChIKey is ZJOQIFGKHYUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-15-10-3-4-11(9(7-10)8-12)16-5-6-17(2,13)14/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene?
2-(bromomethyl)-4-methoxy-1-(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 2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene is sourced from PubChem (CID 61057805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).