[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate

C17H15ClO4S — CID 8544059

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C17H15ClO4S/c1-21-16-8-5-12(9-14(16)18)15(19)10-22-17(20)11-3-6-13(23-2)7-4-11/h3-9H,10H2,1-2H3
InChIKeyUKSKYXAXHDJVRO-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.11
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8544059) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8544059
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C17H15ClO4S/c1-21-16-8-5-12(9-14(16)18)15(19)10-22-17(20)11-3-6-13(23-2)7-4-11/h3-9H,10H2,1-2H3
InChIKeyUKSKYXAXHDJVRO-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate 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

4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531102
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529481
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8544059) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate is COc1ccc(C(=O)COC(=O)c2ccc(SC)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is UKSKYXAXHDJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-21-16-8-5-12(9-14(16)18)15(19)10-22-17(20)11-3-6-13(23-2)7-4-11/h3-9H,10H2,1-2H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 350.82 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8544059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).