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

C21H22O3S — CID 10570135

IUPAC5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H22O3S/c1-24-17-7-3-15(4-8-17)19-13-21(11-12-21)14-20(19)16-5-9-18(10-6-16)25(2,22)23/h3-10H,11-14H2,1-2H3
InChIKeyUAGQKNVABGCDHM-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.58
Rot. Bonds4

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

5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10570135) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10570135
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCOc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H22O3S/c1-24-17-7-3-15(4-8-17)19-13-21(11-12-21)14-20(19)16-5-9-18(10-6-16)25(2,22)23/h3-10H,11-14H2,1-2H3
InChIKeyUAGQKNVABGCDHM-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10570135) is 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is UAGQKNVABGCDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-24-17-7-3-15(4-8-17)19-13-21(11-12-21)14-20(19)16-5-9-18(10-6-16)25(2,22)23/h3-10H,11-14H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 354.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10570135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).