2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane

C23H22O5S — CID 11718506

IUPAC2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCC1(COc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)CO1
InChIInChI=1S/C23H22O5S/c1-23(17-28-23)16-27-20-9-13-22(14-10-20)29(24,25)21-11-7-19(8-12-21)26-15-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3
InChIKeyUIZMKKCVKQEXMO-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.27
Rot. Bonds8

About 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane

2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane (PubChem CID 11718506) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane
PubChem CID11718506
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCC1(COc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)CO1
InChIInChI=1S/C23H22O5S/c1-23(17-28-23)16-27-20-9-13-22(14-10-20)29(24,25)21-11-7-19(8-12-21)26-15-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3
InChIKeyUIZMKKCVKQEXMO-UHFFFAOYSA-N
XLogP4.27
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane 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 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane (CID 11718506) is 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane is CC1(COc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)CO1.
What is the InChIKey of 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The InChIKey is UIZMKKCVKQEXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-23(17-28-23)16-27-20-9-13-22(14-10-20)29(24,25)21-11-7-19(8-12-21)26-15-18-5-3-2-4-6-18/h2-14H,15-17H2,1H3.
What are the key properties of 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane?
2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane has a molecular weight of 410.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]oxirane is sourced from PubChem (CID 11718506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).