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

C20H13F5O2S — CID 22909335

IUPAC6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(F)c(F)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C20H13F5O2S/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/h1-6,9-11H,7-8H2
InChIKeyKZQBHFAFYAZGJV-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.52
Rot. Bonds3

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

6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22909335) has the molecular formula C20H13F5O2S and a molecular weight of 412.38 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22909335
Molecular FormulaC20H13F5O2S
Molecular Weight412.38 g/mol
Exact Mass412.06
IUPAC Name6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(F)c(F)c2)CC3)cc1)C(F)(F)F
InChIInChI=1S/C20H13F5O2S/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/h1-6,9-11H,7-8H2
InChIKeyKZQBHFAFYAZGJV-UHFFFAOYSA-N
XLogP5.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3-fluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907566
6-[3,4-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907629
5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
CID 22909322
6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907525
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hept-5-ene
CID 18934074
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
4-[6-(4-chlorophenyl)spiro[2.4]hepta-4,6-dien-5-yl]benzenesulfonamide
CID 22907557
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
6-(3,4-dibromophenyl)-5-[4-(fluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907385
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400
6-(3-chloro-4-methoxyphenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
CID 22907600
4-(trifluoromethylsulfonyl)phenol
CID 14857426

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22909335) is 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is O=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(F)c(F)c2)CC3)cc1)C(F)(F)F.
What is the InChIKey of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is KZQBHFAFYAZGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5O2S/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/h1-6,9-11H,7-8H2.
What are the key properties of 6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(3,4-difluorophenyl)-5-[4-(trifluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 412.38 g/mol, XLogP of 5.52, 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]hepta-4,6-diene is sourced from PubChem (CID 22909335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).