1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene

C11H15ClO4S — CID 66885699

IUPAC1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene
SMILESCOCCOc1c(S(C)(=O)=O)ccc(Cl)c1C
InChIInChI=1S/C11H15ClO4S/c1-8-9(12)4-5-10(17(3,13)14)11(8)16-7-6-15-2/h4-5H,6-7H2,1-3H3
InChIKeyBZDWEUTTZPODMR-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.08
Rot. Bonds5

About 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene

1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene (PubChem CID 66885699) has the molecular formula C11H15ClO4S and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene
PubChem CID66885699
Molecular FormulaC11H15ClO4S
Molecular Weight278.76 g/mol
Exact Mass278.04
IUPAC Name1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene
SMILESCOCCOc1c(S(C)(=O)=O)ccc(Cl)c1C
InChIInChI=1S/C11H15ClO4S/c1-8-9(12)4-5-10(17(3,13)14)11(8)16-7-6-15-2/h4-5H,6-7H2,1-3H3
InChIKeyBZDWEUTTZPODMR-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene (CID 66885699) is 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene is COCCOc1c(S(C)(=O)=O)ccc(Cl)c1C.
What is the InChIKey of 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene?
The InChIKey is BZDWEUTTZPODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4S/c1-8-9(12)4-5-10(17(3,13)14)11(8)16-7-6-15-2/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene?
1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene has a molecular weight of 278.76 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 66885699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).