methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

C16H16O5S — CID 12853117

IUPACmethyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(18,19)21-15(16(17)20-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyAMIOLNZOZKCJKW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate

methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (PubChem CID 12853117) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
PubChem CID12853117
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
SMILESCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(18,19)21-15(16(17)20-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3
InChIKeyAMIOLNZOZKCJKW-UHFFFAOYSA-N
XLogP2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.61
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-2-phenylacetate 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-2-phenylacetate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate (CID 12853117) is methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate is COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
The InChIKey is AMIOLNZOZKCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-12-8-10-14(11-9-12)22(18,19)21-15(16(17)20-2)13-6-4-3-5-7-13/h3-11,15H,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate?
methyl 2-(4-methylphenyl)sulfonyloxy-2-phenylacetate has a molecular weight of 320.37 g/mol, XLogP of 2.61, 5 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-2-phenylacetate is sourced from PubChem (CID 12853117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).