6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C20H18Cl2O2S — CID 10620570

IUPAC6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18Cl2O2S/c1-25(23,24)15-5-2-13(3-6-15)17-11-20(8-9-20)12-18(17)16-7-4-14(21)10-19(16)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLJZFPISJJGQZOB-UHFFFAOYSA-N
MW393.34 g/mol
LogP5.88
Rot. Bonds3

About 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 10620570) has the molecular formula C20H18Cl2O2S and a molecular weight of 393.34 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID10620570
Molecular FormulaC20H18Cl2O2S
Molecular Weight393.34 g/mol
Exact Mass392.04
IUPAC Name6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18Cl2O2S/c1-25(23,24)15-5-2-13(3-6-15)17-11-20(8-9-20)12-18(17)16-7-4-14(21)10-19(16)22/h2-7,10H,8-9,11-12H2,1H3
InChIKeyLJZFPISJJGQZOB-UHFFFAOYSA-N
XLogP5.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 55.88
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 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 10620570) is 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is LJZFPISJJGQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2O2S/c1-25(23,24)15-5-2-13(3-6-15)17-11-20(8-9-20)12-18(17)16-7-4-14(21)10-19(16)22/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 393.34 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 10620570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).