6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

C21H13F7O3S — CID 22907525

IUPAC6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1c(F)c(F)c(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)c(F)c1F
InChIInChI=1S/C21H13F7O3S/c1-31-19-17(24)15(22)14(16(23)18(19)25)13-9-20(6-7-20)8-12(13)10-2-4-11(5-3-10)32(29,30)21(26,27)28/h2-5,8-9H,6-7H2,1H3
InChIKeyAKQLYQLAKPADKO-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.81
Rot. Bonds4

About 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907525) has the molecular formula C21H13F7O3S and a molecular weight of 478.39 g/mol. Its IUPAC name is 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907525
Molecular FormulaC21H13F7O3S
Molecular Weight478.39 g/mol
Exact Mass478.05
IUPAC Name6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1c(F)c(F)c(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)c(F)c1F
InChIInChI=1S/C21H13F7O3S/c1-31-19-17(24)15(22)14(16(23)18(19)25)13-9-20(6-7-20)8-12(13)10-2-4-11(5-3-10)32(29,30)21(26,27)28/h2-5,8-9H,6-7H2,1H3
InChIKeyAKQLYQLAKPADKO-UHFFFAOYSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907525) is 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is COc1c(F)c(F)c(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)c(F)c1F.
What is the InChIKey of 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is AKQLYQLAKPADKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7O3S/c1-31-19-17(24)15(22)14(16(23)18(19)25)13-9-20(6-7-20)8-12(13)10-2-4-11(5-3-10)32(29,30)21(26,27)28/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 478.39 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).