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

C12H17ClO3S — CID 106726467

IUPAC1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-2-8-17(14,15)9-7-16-12-5-3-11(10-13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyDRUCEAQVUBQFQQ-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.63
Rot. Bonds7

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

1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene (PubChem CID 106726467) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
PubChem CID106726467
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1ccc(CCl)cc1
InChIInChI=1S/C12H17ClO3S/c1-2-8-17(14,15)9-7-16-12-5-3-11(10-13)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyDRUCEAQVUBQFQQ-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-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-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
CID 106726635
1-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728342
N-ethyl-1-[4-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106722425
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106722068
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
(NE)-N-[1-[4-(2-propylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725509
1-(2-butoxyethoxy)-4-(chloromethyl)benzene
CID 29003978

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene (CID 106726467) is 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene?
The InChIKey is DRUCEAQVUBQFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/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-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene?
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene has a molecular weight of 276.78 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).