1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene

C12H17ClO3S — CID 112613382

IUPAC1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
SMILESCCS(=O)(=O)CCOc1c(C)cccc1CCl
InChIInChI=1S/C12H17ClO3S/c1-3-17(14,15)8-7-16-12-10(2)5-4-6-11(12)9-13/h4-6H,3,7-9H2,1-2H3
InChIKeyUCTURRWDYBUZHA-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.55
Rot. Bonds6

About 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene

1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene (PubChem CID 112613382) has the molecular formula C12H17ClO3S and a molecular weight of 276.78 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
PubChem CID112613382
Molecular FormulaC12H17ClO3S
Molecular Weight276.78 g/mol
Exact Mass276.06
IUPAC Name1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
SMILESCCS(=O)(=O)CCOc1c(C)cccc1CCl
InChIInChI=1S/C12H17ClO3S/c1-3-17(14,15)8-7-16-12-10(2)5-4-6-11(12)9-13/h4-6H,3,7-9H2,1-2H3
InChIKeyUCTURRWDYBUZHA-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.55
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)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
CID 112613387
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
CID 115956504
[2-(2-tert-butylsulfonylethoxy)-3-methylphenyl]methanamine
CID 106722438
[2-(2-tert-butylsulfonylethoxy)-3-methylphenyl]methanol
CID 106726317
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
2-bromo-1-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613290
[2-(2-ethylsulfonylethoxy)-3-fluorophenyl]methanamine
CID 112607984
N-methyl-1-[3-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]methanamine
CID 106722446

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene?
The IUPAC name of 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene (CID 112613382) is 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene is CCS(=O)(=O)CCOc1c(C)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene?
The InChIKey is UCTURRWDYBUZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-3-17(14,15)8-7-16-12-10(2)5-4-6-11(12)9-13/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene?
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene has a molecular weight of 276.78 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene is sourced from PubChem (CID 112613382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).