1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene

C15H23ClO3S — CID 106734545

IUPAC1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
SMILESCCCS(=O)(=O)CCC(CCl)Cc1ccccc1OC
InChIInChI=1S/C15H23ClO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyJYRLXWFDLMQAAR-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.31
Rot. Bonds9

About 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene

1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene (PubChem CID 106734545) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
PubChem CID106734545
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
SMILESCCCS(=O)(=O)CCC(CCl)Cc1ccccc1OC
InChIInChI=1S/C15H23ClO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12H2,1-2H3
InChIKeyJYRLXWFDLMQAAR-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-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

2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
CID 106729586
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-2-amine
CID 65017667
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
1-[2-(chloromethyl)-3-ethoxypropyl]-2-methoxybenzene
CID 103985134
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
N-[1-(2-methoxyphenyl)propan-2-yl]propane-1-sulfonamide
CID 47071877
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]furan
CID 83182238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene (CID 106734545) is 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene is CCCS(=O)(=O)CCC(CCl)Cc1ccccc1OC.
What is the InChIKey of 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene?
The InChIKey is JYRLXWFDLMQAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene?
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene has a molecular weight of 318.87 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene is sourced from PubChem (CID 106734545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).