2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene

C21H20O2SSe — CID 85367350

IUPAC2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene
SMILESCc1ccc(S(=O)(=O)C2=C([Se]c3ccccc3)C3C=CC2CC3)cc1
InChIInChI=1S/C21H20O2SSe/c1-15-7-13-18(14-8-15)24(22,23)20-16-9-11-17(12-10-16)21(20)25-19-5-3-2-4-6-19/h2-9,11,13-14,16-17H,10,12H2,1H3
InChIKeyCBMJWTHPOBWCMT-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene

2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 85367350) has the molecular formula C21H20O2SSe and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene
PubChem CID85367350
Molecular FormulaC21H20O2SSe
Molecular Weight415.42 g/mol
Exact Mass416.03
IUPAC Name2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene
SMILESCc1ccc(S(=O)(=O)C2=C([Se]c3ccccc3)C3C=CC2CC3)cc1
InChIInChI=1S/C21H20O2SSe/c1-15-7-13-18(14-8-15)24(22,23)20-16-9-11-17(12-10-16)21(20)25-19-5-3-2-4-6-19/h2-9,11,13-14,16-17H,10,12H2,1H3
InChIKeyCBMJWTHPOBWCMT-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene (CID 85367350) is 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene is Cc1ccc(S(=O)(=O)C2=C([Se]c3ccccc3)C3C=CC2CC3)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is CBMJWTHPOBWCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2SSe/c1-15-7-13-18(14-8-15)24(22,23)20-16-9-11-17(12-10-16)21(20)25-19-5-3-2-4-6-19/h2-9,11,13-14,16-17H,10,12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene?
2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 415.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-phenylselanylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 85367350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).