1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene

C13H19ClO4S — CID 61057924

IUPAC1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C13H19ClO4S/c1-3-6-17-12-5-4-11(10-14)13(9-12)18-7-8-19(2,15)16/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyZFPVBSGFJYPXSU-UHFFFAOYSA-N
MW306.81 g/mol
LogP2.64
Rot. Bonds8

About 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene

1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene (PubChem CID 61057924) has the molecular formula C13H19ClO4S and a molecular weight of 306.81 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
PubChem CID61057924
Molecular FormulaC13H19ClO4S
Molecular Weight306.81 g/mol
Exact Mass306.07
IUPAC Name1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCS(C)(=O)=O)c1
InChIInChI=1S/C13H19ClO4S/c1-3-6-17-12-5-4-11(10-14)13(9-12)18-7-8-19(2,15)16/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyZFPVBSGFJYPXSU-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylsulfonylethoxy)-4-propoxyphenyl]methanamine
CID 60915924
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
[4-propoxy-2-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726141
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
CID 106726532
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene (CID 61057924) is 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene is CCCOc1ccc(CCl)c(OCCS(C)(=O)=O)c1.
What is the InChIKey of 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene?
The InChIKey is ZFPVBSGFJYPXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4S/c1-3-6-17-12-5-4-11(10-14)13(9-12)18-7-8-19(2,15)16/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene?
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene has a molecular weight of 306.81 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene is sourced from PubChem (CID 61057924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).