ethyl 4-(4-methylsulfonylphenyl)benzoate

C16H16O4S — CID 122488161

IUPACethyl 4-(4-methylsulfonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-3-20-16(17)14-6-4-12(5-7-14)13-8-10-15(11-9-13)21(2,18)19/h4-11H,3H2,1-2H3
InChIKeySBVMIUUEOJCBID-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.93
Rot. Bonds4

About ethyl 4-(4-methylsulfonylphenyl)benzoate

ethyl 4-(4-methylsulfonylphenyl)benzoate (PubChem CID 122488161) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-(4-methylsulfonylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-methylsulfonylphenyl)benzoate
PubChem CID122488161
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Nameethyl 4-(4-methylsulfonylphenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-3-20-16(17)14-6-4-12(5-7-14)13-8-10-15(11-9-13)21(2,18)19/h4-11H,3H2,1-2H3
InChIKeySBVMIUUEOJCBID-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-methylsulfonylphenyl)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

ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylsulfonylphenyl)benzoate?
The IUPAC name of ethyl 4-(4-methylsulfonylphenyl)benzoate (CID 122488161) is ethyl 4-(4-methylsulfonylphenyl)benzoate.
What is the SMILES notation for ethyl 4-(4-methylsulfonylphenyl)benzoate?
The canonical SMILES for ethyl 4-(4-methylsulfonylphenyl)benzoate is CCOC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-(4-methylsulfonylphenyl)benzoate?
The InChIKey is SBVMIUUEOJCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-3-20-16(17)14-6-4-12(5-7-14)13-8-10-15(11-9-13)21(2,18)19/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methylsulfonylphenyl)benzoate?
ethyl 4-(4-methylsulfonylphenyl)benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylsulfonylphenyl)benzoate is sourced from PubChem (CID 122488161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).