1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene

C24H15F9O3S — CID 118208073

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H15F9O3S/c1-14(37(34,35)18-11-9-17(25)10-12-18)15-5-7-16(8-6-15)22(23(28,29)30,24(31,32)33)36-13-19-20(26)3-2-4-21(19)27/h2-12H,1,13H2
InChIKeyXUJVCVLNDXVLPH-UHFFFAOYSA-N
MW554.43 g/mol
LogP7.09
Rot. Bonds7

About 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118208073) has the molecular formula C24H15F9O3S and a molecular weight of 554.43 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118208073
Molecular FormulaC24H15F9O3S
Molecular Weight554.43 g/mol
Exact Mass554.06
IUPAC Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H15F9O3S/c1-14(37(34,35)18-11-9-17(25)10-12-18)15-5-7-16(8-6-15)22(23(28,29)30,24(31,32)33)36-13-19-20(26)3-2-4-21(19)27/h2-12H,1,13H2
InChIKeyXUJVCVLNDXVLPH-UHFFFAOYSA-N
XLogP7.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.43
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118208073) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene is C=C(c1ccc(C(OCc2c(F)cccc2F)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is XUJVCVLNDXVLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F9O3S/c1-14(37(34,35)18-11-9-17(25)10-12-18)15-5-7-16(8-6-15)22(23(28,29)30,24(31,32)33)36-13-19-20(26)3-2-4-21(19)27/h2-12H,1,13H2.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 554.43 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylethenyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118208073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).