2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene

C13H19ClO5S — CID 167831770

IUPAC2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene
SMILESCOCCOCCS(=O)(=O)Cc1cccc(OC)c1Cl
InChIInChI=1S/C13H19ClO5S/c1-17-6-7-19-8-9-20(15,16)10-11-4-3-5-12(18-2)13(11)14/h3-5H,6-10H2,1-2H3
InChIKeyAJCDGXQWAYHHTK-UHFFFAOYSA-N
MW322.81 g/mol
LogP1.93
Rot. Bonds9

About 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene

2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene (PubChem CID 167831770) has the molecular formula C13H19ClO5S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene.

Molecular Properties

Compound Name2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene
PubChem CID167831770
Molecular FormulaC13H19ClO5S
Molecular Weight322.81 g/mol
Exact Mass322.06
IUPAC Name2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene
SMILESCOCCOCCS(=O)(=O)Cc1cccc(OC)c1Cl
InChIInChI=1S/C13H19ClO5S/c1-17-6-7-19-8-9-20(15,16)10-11-4-3-5-12(18-2)13(11)14/h3-5H,6-10H2,1-2H3
InChIKeyAJCDGXQWAYHHTK-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-[(2-chloro-3-methoxyphenyl)methylsulfonyl]ethyl]-1,3-thiazole
CID 167895933
2-[2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]ethoxy]ethanol
CID 60563014
2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446202
3-methoxy-4-(2-methoxyethylsulfonylmethyl)aniline
CID 114112344
N-[(2-chloro-3-methoxyphenyl)methyl]hydroxylamine
CID 117280945
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene
CID 10859628
N-benzyl-N-ethyl-2-(2-methoxyethoxy)ethanesulfonamide
CID 110410492
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
CID 142063314
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethoxy)ethanesulfonamide
CID 110409686

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene?
The IUPAC name of 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene (CID 167831770) is 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene.
What is the SMILES notation for 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene?
The canonical SMILES for 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene is COCCOCCS(=O)(=O)Cc1cccc(OC)c1Cl.
What is the InChIKey of 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene?
The InChIKey is AJCDGXQWAYHHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO5S/c1-17-6-7-19-8-9-20(15,16)10-11-4-3-5-12(18-2)13(11)14/h3-5H,6-10H2,1-2H3.
What are the key properties of 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene?
2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene has a molecular weight of 322.81 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-3-[2-(2-methoxyethoxy)ethylsulfonylmethyl]benzene is sourced from PubChem (CID 167831770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).