2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate

C17H17ClO5S — CID 8836869

IUPAC2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClO5S/c1-24(20,21)12-13-3-2-4-14(11-13)17(19)23-10-9-22-16-7-5-15(18)6-8-16/h2-8,11H,9-10,12H2,1H3
InChIKeySPTFCDVPCJQTCG-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.12
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate

2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836869) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
PubChem CID8836869
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Name2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClO5S/c1-24(20,21)12-13-3-2-4-14(11-13)17(19)23-10-9-22-16-7-5-15(18)6-8-16/h2-8,11H,9-10,12H2,1H3
InChIKeySPTFCDVPCJQTCG-UHFFFAOYSA-N
XLogP3.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate 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-(4-chlorophenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386131
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
2-phenoxyethyl 3-[2-(4-chlorophenyl)acetyl]oxybenzoate
CID 17161849
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate (CID 8836869) is 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate?
The InChIKey is SPTFCDVPCJQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-24(20,21)12-13-3-2-4-14(11-13)17(19)23-10-9-22-16-7-5-15(18)6-8-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate?
2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate has a molecular weight of 368.84 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).