6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene

C21H15ClF6O2S — CID 18933794

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H15ClF6O2S/c22-18-6-3-13(9-17(18)20(23,24)25)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)31(29,30)21(26,27)28/h1-6,9H,7-8,10-11H2
InChIKeyVYWXZKJRKGTVGY-UHFFFAOYSA-N
MW480.86 g/mol
LogP7.14
Rot. Bonds3

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

6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (PubChem CID 18933794) has the molecular formula C21H15ClF6O2S and a molecular weight of 480.86 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
PubChem CID18933794
Molecular FormulaC21H15ClF6O2S
Molecular Weight480.86 g/mol
Exact Mass480.04
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
SMILESO=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H15ClF6O2S/c22-18-6-3-13(9-17(18)20(23,24)25)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)31(29,30)21(26,27)28/h1-6,9H,7-8,10-11H2
InChIKeyVYWXZKJRKGTVGY-UHFFFAOYSA-N
XLogP7.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 57.14
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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene (CID 18933794) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is O=S(=O)(c1ccc(C2=C(c3ccc(Cl)c(C(F)(F)F)c3)CC3(CC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
The InChIKey is VYWXZKJRKGTVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6O2S/c22-18-6-3-13(9-17(18)20(23,24)25)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)31(29,30)21(26,27)28/h1-6,9H,7-8,10-11H2.
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene?
6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene has a molecular weight of 480.86 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene is sourced from PubChem (CID 18933794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).