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

C21H16F4O3S — CID 22907566

IUPAC6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)cc1F
InChIInChI=1S/C21H16F4O3S/c1-28-19-7-4-14(10-18(19)22)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)29(26,27)21(23,24)25/h2-7,10-12H,8-9H2,1H3
InChIKeyVRYLLFJCCJDRAM-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.39
Rot. Bonds4

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

6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907566) has the molecular formula C21H16F4O3S and a molecular weight of 424.42 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907566
Molecular FormulaC21H16F4O3S
Molecular Weight424.42 g/mol
Exact Mass424.08
IUPAC Name6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESCOc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)cc1F
InChIInChI=1S/C21H16F4O3S/c1-28-19-7-4-14(10-18(19)22)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)29(26,27)21(23,24)25/h2-7,10-12H,8-9H2,1H3
InChIKeyVRYLLFJCCJDRAM-UHFFFAOYSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907525
6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907629
6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907600
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
CID 22909322
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
2-methoxy-5-(trifluoromethylsulfonyl)benzenesulfonyl chloride
CID 62499252
2-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 10788846
5-[4-(methoxymethyl)phenyl]-6-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22909325
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907566) is 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is COc1ccc(C2=CC3(C=C2c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC3)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is VRYLLFJCCJDRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O3S/c1-28-19-7-4-14(10-18(19)22)17-12-20(8-9-20)11-16(17)13-2-5-15(6-3-13)29(26,27)21(23,24)25/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 424.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).