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

C20H14F4O2S — CID 22909322

IUPAC5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(F)c(F)c2)CC3)cc1)C(F)F
InChIInChI=1S/C20H14F4O2S/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
InChIKeyBPXUHDKLCIYSCX-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.22
Rot. Bonds4

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

5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene (PubChem CID 22909322) has the molecular formula C20H14F4O2S and a molecular weight of 394.39 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
PubChem CID22909322
Molecular FormulaC20H14F4O2S
Molecular Weight394.39 g/mol
Exact Mass394.07
IUPAC Name5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene
SMILESO=S(=O)(c1ccc(C2=CC3(C=C2c2ccc(F)c(F)c2)CC3)cc1)C(F)F
InChIInChI=1S/C20H14F4O2S/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
InChIKeyBPXUHDKLCIYSCX-UHFFFAOYSA-N
XLogP5.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene?
The IUPAC name of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene (CID 22909322) is 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene.
What is the SMILES notation for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene?
The canonical SMILES for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)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.
What is the InChIKey of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene?
The InChIKey is BPXUHDKLCIYSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4O2S/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 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene?
5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene has a molecular weight of 394.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(3,4-difluorophenyl)spiro[2.4]hepta-4,6-diene is sourced from PubChem (CID 22909322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).