methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate

C17H18O5S — CID 595528

IUPACmethyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyZEEKHFTYFLFSQV-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.48
Rot. Bonds6

About methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate

methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate (PubChem CID 595528) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
PubChem CID595528
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3
InChIKeyZEEKHFTYFLFSQV-UHFFFAOYSA-N
XLogP2.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate 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 methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate (CID 595528) is methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
The InChIKey is ZEEKHFTYFLFSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-13-8-10-15(11-9-13)23(19,20)22-16(17(18)21-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate?
methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate has a molecular weight of 334.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyloxy-3-phenylpropanoate is sourced from PubChem (CID 595528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).