1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene

C13H19BrO3S — CID 66041153

IUPAC1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)CCS(C)(=O)=O
InChIInChI=1S/C13H19BrO3S/c1-17-13-6-4-3-5-12(13)9-11(10-14)7-8-18(2,15)16/h3-6,11H,7-10H2,1-2H3
InChIKeyUGOJULJXHBTVLQ-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.68
Rot. Bonds7

About 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene

1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene (PubChem CID 66041153) has the molecular formula C13H19BrO3S and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
PubChem CID66041153
Molecular FormulaC13H19BrO3S
Molecular Weight335.26 g/mol
Exact Mass334.02
IUPAC Name1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)CCS(C)(=O)=O
InChIInChI=1S/C13H19BrO3S/c1-17-13-6-4-3-5-12(13)9-11(10-14)7-8-18(2,15)16/h3-6,11H,7-10H2,1-2H3
InChIKeyUGOJULJXHBTVLQ-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
CID 62600844
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
CID 106729586
[1-(2-methoxyphenyl)-5-methylsulfonylpentan-2-yl]hydrazine
CID 105204960
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
CID 103018527
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-2-amine
CID 65017667
1-(2-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 62473638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene (CID 66041153) is 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene is COc1ccccc1CC(CBr)CCS(C)(=O)=O.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene?
The InChIKey is UGOJULJXHBTVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO3S/c1-17-13-6-4-3-5-12(13)9-11(10-14)7-8-18(2,15)16/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene?
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene has a molecular weight of 335.26 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene is sourced from PubChem (CID 66041153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).