6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene

C20H14Cl2F2O2S — CID 22907363

IUPAC6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(Cl)c(Cl)c2)CC3)cc1)C(F)F
InChIInChI=1S/C20H14Cl2F2O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9-11,19H,7-8H2
InChIKeyFDPXOUVHRUONEU-UHFFFAOYSA-N
MW427.30 g/mol
LogP6.25
Rot. Bonds4

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

6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (PubChem CID 22907363) has the molecular formula C20H14Cl2F2O2S and a molecular weight of 427.30 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
PubChem CID22907363
Molecular FormulaC20H14Cl2F2O2S
Molecular Weight427.30 g/mol
Exact Mass426.01
IUPAC Name6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(Cl)c(Cl)c2)CC3)cc1)C(F)F
InChIInChI=1S/C20H14Cl2F2O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9-11,19H,7-8H2
InChIKeyFDPXOUVHRUONEU-UHFFFAOYSA-N
XLogP6.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The IUPAC name of 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene (CID 22907363) is 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is O=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(Cl)c(Cl)c2)CC3)cc1)C(F)F.
What is the InChIKey of 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
The InChIKey is FDPXOUVHRUONEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2O2S/c21-17-6-3-13(9-18(17)22)16-11-20(7-8-20)10-15(16)12-1-4-14(5-2-12)27(25,26)19(23)24/h1-6,9-11,19H,7-8H2.
What are the key properties of 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene?
6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene has a molecular weight of 427.30 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-5-[4-(difluoromethylsulfonyl)phenyl]spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22907363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).