6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

C20H15F5O2S — CID 18934074

IUPAC6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H15F5O2S/c21-17-6-3-13(9-18(17)22)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(26,27)20(23,24)25/h1-6,9H,7-8,10-11H2
InChIKeyKVKCMWZBAKMGBM-UHFFFAOYSA-N
MW414.40 g/mol
LogP5.74
Rot. Bonds3

About 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (PubChem CID 18934074) has the molecular formula C20H15F5O2S and a molecular weight of 414.40 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
PubChem CID18934074
Molecular FormulaC20H15F5O2S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C20H15F5O2S/c21-17-6-3-13(9-18(17)22)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(26,27)20(23,24)25/h1-6,9H,7-8,10-11H2
InChIKeyKVKCMWZBAKMGBM-UHFFFAOYSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SC-57666
CID 443373
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
4-[6-[4-(Trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10500778
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]benzenesulfonamide
CID 10596233
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
5-(4-Fluorophenyl)-6-[4-(methylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 9927912
4-[6-(4-Fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 9928047
4-[2-(4-Fluoro-2-methylphenyl)cyclopent-1-en-1-yl]phenyl methyl sulfone
CID 9945403
1-Fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-di(trifluoromethyl)-1-cyclopentenyl]benzene
CID 10095369
6-(4-Fluorophenyl)-7-[4-(methylsulfonyl)phenyl]spiro[3.4]oct-6-ene
CID 10155221

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (CID 18934074) is 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is O=S(=O)(c1ccc(C2=C(c3ccc(F)c(F)c3)CC3(CC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is KVKCMWZBAKMGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O2S/c21-17-6-3-13(9-18(17)22)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)28(26,27)20(23,24)25/h1-6,9H,7-8,10-11H2.
What are the key properties of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 414.40 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 18934074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).