1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene

C12H17BrO3S — CID 106726492

IUPAC1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO3S/c1-2-8-17(14,15)9-7-16-12-5-3-11(10-13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyFECFCRWEUCVUGX-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.79
Rot. Bonds7

About 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene

1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene (PubChem CID 106726492) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
PubChem CID106726492
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO3S/c1-2-8-17(14,15)9-7-16-12-5-3-11(10-13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyFECFCRWEUCVUGX-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene 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-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
1-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728342
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
CID 106726532
N-ethyl-1-[4-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106722425
N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106722068
1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
CID 107087461
(NE)-N-[1-[4-(2-propylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725509
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
2-bromo-4-(bromomethyl)-1-(2-ethylsulfonylethoxy)benzene
CID 63052658
1-(bromomethyl)-4-[2-[2-[2-[4-(bromomethyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 59116280

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene (CID 106726492) is 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene?
The InChIKey is FECFCRWEUCVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-2-8-17(14,15)9-7-16-12-5-3-11(10-13)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene?
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene has a molecular weight of 321.24 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).