2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate

C16H13Cl3O5S — CID 2502520

IUPAC2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3O5S/c1-25(21,22)11-3-4-13(18)12(9-11)16(20)24-7-6-23-15-5-2-10(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyAHTNARXCTNAXQK-UHFFFAOYSA-N
MW423.70 g/mol
LogP4.29
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate

2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502520) has the molecular formula C16H13Cl3O5S and a molecular weight of 423.70 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502520
Molecular FormulaC16H13Cl3O5S
Molecular Weight423.70 g/mol
Exact Mass421.95
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl3O5S/c1-25(21,22)11-3-4-13(18)12(9-11)16(20)24-7-6-23-15-5-2-10(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyAHTNARXCTNAXQK-UHFFFAOYSA-N
XLogP4.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate 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

2-(2-fluorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 7725840
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2,5-dichlorobenzoate
CID 39412489
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697
2-(2,4-dichlorophenoxy)ethyl 3-methyl-2-nitrobenzoate
CID 7233780
(4,5-dimethoxy-2-methylphenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7466287
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-(2,4-dichlorophenoxy)-5-methylsulfonylaniline
CID 43448156
propyl 2,5-dichlorobenzoate
CID 43389536
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate (CID 2502520) is 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is AHTNARXCTNAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O5S/c1-25(21,22)11-3-4-13(18)12(9-11)16(20)24-7-6-23-15-5-2-10(17)8-14(15)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate?
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 423.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).