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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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).