(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate

C17H18O4S — CID 24856184

IUPAC(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-3-7-15(8-4-13)21-17(18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyBJTKQYHHQLVRKG-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.07
Rot. Bonds5

About (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate

(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24856184) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24856184
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O4S/c1-13-3-7-15(8-4-13)21-17(18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyBJTKQYHHQLVRKG-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate (CID 24856184) is (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is BJTKQYHHQLVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-3-7-15(8-4-13)21-17(18)11-12-22(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate?
(4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24856184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).