5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene

C14H21ClO3S — CID 106726480

IUPAC5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(C)cc(CCl)cc1C
InChIInChI=1S/C14H21ClO3S/c1-4-6-19(16,17)7-5-18-14-11(2)8-13(10-15)9-12(14)3/h8-9H,4-7,10H2,1-3H3
InChIKeyHDZSLMNISIVCAR-UHFFFAOYSA-N
MW304.84 g/mol
LogP3.25
Rot. Bonds7

About 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene

5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene (PubChem CID 106726480) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
PubChem CID106726480
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(C)cc(CCl)cc1C
InChIInChI=1S/C14H21ClO3S/c1-4-6-19(16,17)7-5-18-14-11(2)8-13(10-15)9-12(14)3/h8-9H,4-7,10H2,1-3H3
InChIKeyHDZSLMNISIVCAR-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-1,3-dimethyl-2-(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

[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methanamine
CID 106721606
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
N-[[3,5-dimethyl-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721959
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
CID 106726635
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
2-(2-butoxyethoxy)-5-(chloromethyl)-1,3-dimethylbenzene
CID 54956349
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106722374
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene (CID 106726480) is 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1c(C)cc(CCl)cc1C.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene?
The InChIKey is HDZSLMNISIVCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-4-6-19(16,17)7-5-18-14-11(2)8-13(10-15)9-12(14)3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene?
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene has a molecular weight of 304.84 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).