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

C11H15ClO3S — CID 112613387

IUPAC1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
SMILESCc1cccc(CCl)c1OCCS(C)(=O)=O
InChIInChI=1S/C11H15ClO3S/c1-9-4-3-5-10(8-12)11(9)15-6-7-16(2,13)14/h3-5H,6-8H2,1-2H3
InChIKeyQDSPOPYUOWDIEN-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.16
Rot. Bonds5

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

1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene (PubChem CID 112613387) has the molecular formula C11H15ClO3S and a molecular weight of 262.76 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
PubChem CID112613387
Molecular FormulaC11H15ClO3S
Molecular Weight262.76 g/mol
Exact Mass262.04
IUPAC Name1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
SMILESCc1cccc(CCl)c1OCCS(C)(=O)=O
InChIInChI=1S/C11H15ClO3S/c1-9-4-3-5-10(8-12)11(9)15-6-7-16(2,13)14/h3-5H,6-8H2,1-2H3
InChIKeyQDSPOPYUOWDIEN-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.16
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-propylsulfonylethoxy)benzene
CID 106726612
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
[2-(2-tert-butylsulfonylethoxy)-3-methylphenyl]methanamine
CID 106722438
[2-(2-tert-butylsulfonylethoxy)-3-methylphenyl]methanol
CID 106726317
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
N-methyl-1-[3-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]methanamine
CID 106722446
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3,5-trimethylbenzene
CID 115956504

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene (CID 112613387) is 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene is Cc1cccc(CCl)c1OCCS(C)(=O)=O.
What is the InChIKey of 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene?
The InChIKey is QDSPOPYUOWDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S/c1-9-4-3-5-10(8-12)11(9)15-6-7-16(2,13)14/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene?
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene has a molecular weight of 262.76 g/mol, XLogP of 2.16, 5 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-methylsulfonylethoxy)benzene is sourced from PubChem (CID 112613387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).