5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C21H22O2S — CID 10759467

IUPAC5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3
InChIKeyBNJPDXSGSITYAN-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.88
Rot. Bonds3

About 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10759467) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10759467
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3
InChIKeyBNJPDXSGSITYAN-UHFFFAOYSA-N
XLogP4.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10759467) is 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is BNJPDXSGSITYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-15-3-5-16(6-4-15)19-13-21(11-12-21)14-20(19)17-7-9-18(10-8-17)24(2,22)23/h3-10H,11-14H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 338.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10759467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).