6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

C22H13F9O2S — CID 22907629

IUPAC6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C22H13F9O2S/c23-20(24,25)17-6-3-13(9-18(17)21(26,27)28)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)34(32,33)22(29,30)31/h1-6,9-11H,7-8H2
InChIKeyVKXGFEDBPQJKAI-UHFFFAOYSA-N
MW512.39 g/mol
LogP7.28
Rot. Bonds3

About 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907629) has the molecular formula C22H13F9O2S and a molecular weight of 512.39 g/mol. Its IUPAC name is 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907629
Molecular FormulaC22H13F9O2S
Molecular Weight512.39 g/mol
Exact Mass512.05
IUPAC Name6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C22H13F9O2S/c23-20(24,25)17-6-3-13(9-18(17)21(26,27)28)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)34(32,33)22(29,30)31/h1-6,9-11H,7-8H2
InChIKeyVKXGFEDBPQJKAI-UHFFFAOYSA-N
XLogP7.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907629) is 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is O=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CC3)cc1)C(F)(F)F.
What is the InChIKey of 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is VKXGFEDBPQJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F9O2S/c23-20(24,25)17-6-3-13(9-18(17)21(26,27)28)16-11-19(7-8-19)10-15(16)12-1-4-14(5-2-12)34(32,33)22(29,30)31/h1-6,9-11H,7-8H2.
What are the key properties of 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 512.39 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).