1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene

C13H19ClO3S — CID 106726612

IUPAC1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(C)cccc1CCl
InChIInChI=1S/C13H19ClO3S/c1-3-8-18(15,16)9-7-17-13-11(2)5-4-6-12(13)10-14/h4-6H,3,7-10H2,1-2H3
InChIKeyNXCNQEMHSUBOQU-UHFFFAOYSA-N
MW290.81 g/mol
LogP2.94
Rot. Bonds7

About 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene

1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene (PubChem CID 106726612) has the molecular formula C13H19ClO3S and a molecular weight of 290.81 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
PubChem CID106726612
Molecular FormulaC13H19ClO3S
Molecular Weight290.81 g/mol
Exact Mass290.07
IUPAC Name1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
SMILESCCCS(=O)(=O)CCOc1c(C)cccc1CCl
InChIInChI=1S/C13H19ClO3S/c1-3-8-18(15,16)9-7-17-13-11(2)5-4-6-12(13)10-14/h4-6H,3,7-10H2,1-2H3
InChIKeyNXCNQEMHSUBOQU-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
CID 112613387
5-(chloromethyl)-1,3-dimethyl-2-(2-propylsulfonylethoxy)benzene
CID 106726480
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
2-[3-chloro-2-(2-propylsulfonylethoxy)phenyl]ethanamine
CID 106728453
1-ethyl-2-(2-propylsulfonylethoxy)benzene
CID 106732626
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
CID 115956504
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene (CID 106726612) is 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene is CCCS(=O)(=O)CCOc1c(C)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene?
The InChIKey is NXCNQEMHSUBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3S/c1-3-8-18(15,16)9-7-17-13-11(2)5-4-6-12(13)10-14/h4-6H,3,7-10H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene?
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene has a molecular weight of 290.81 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene is sourced from PubChem (CID 106726612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).