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

C21H19F3O3S — CID 10597571

IUPAC6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H19F3O3S/c1-28(25,26)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(7-3-14)27-21(22,23)24/h2-9H,10-13H2,1H3
InChIKeyKAEUSRHSWCBBPT-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.47
Rot. Bonds4

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

6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene (PubChem CID 10597571) has the molecular formula C21H19F3O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
PubChem CID10597571
Molecular FormulaC21H19F3O3S
Molecular Weight408.44 g/mol
Exact Mass408.10
IUPAC Name6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C21H19F3O3S/c1-28(25,26)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(7-3-14)27-21(22,23)24/h2-9H,10-13H2,1H3
InChIKeyKAEUSRHSWCBBPT-UHFFFAOYSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.47
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 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene (CID 10597571) is 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is KAEUSRHSWCBBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O3S/c1-28(25,26)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(7-3-14)27-21(22,23)24/h2-9H,10-13H2,1H3.
What are the key properties of 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene?
6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 408.44 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 10597571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).