1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene

C26H19F9O3S — CID 118220770

IUPAC1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H19F9O3S/c27-18-10-12-19(13-11-18)39(36,37)23(14-1-2-15-23)16-6-8-17(9-7-16)24(25(30,31)32,26(33,34)35)38-22-20(28)4-3-5-21(22)29/h3-13H,1-2,14-15H2
InChIKeyBTVXUCWXKAZOOJ-UHFFFAOYSA-N
MW582.48 g/mol
LogP7.75
Rot. Bonds6

About 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene

1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene (PubChem CID 118220770) has the molecular formula C26H19F9O3S and a molecular weight of 582.48 g/mol. Its IUPAC name is 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
PubChem CID118220770
Molecular FormulaC26H19F9O3S
Molecular Weight582.48 g/mol
Exact Mass582.09
IUPAC Name1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H19F9O3S/c27-18-10-12-19(13-11-18)39(36,37)23(14-1-2-15-23)16-6-8-17(9-7-16)24(25(30,31)32,26(33,34)35)38-22-20(28)4-3-5-21(22)29/h3-13H,1-2,14-15H2
InChIKeyBTVXUCWXKAZOOJ-UHFFFAOYSA-N
XLogP7.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 57.75
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)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The IUPAC name of 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene (CID 118220770) is 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene.
What is the SMILES notation for 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The canonical SMILES for 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
The InChIKey is BTVXUCWXKAZOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F9O3S/c27-18-10-12-19(13-11-18)39(36,37)23(14-1-2-15-23)16-6-8-17(9-7-16)24(25(30,31)32,26(33,34)35)38-22-20(28)4-3-5-21(22)29/h3-13H,1-2,14-15H2.
What are the key properties of 1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene?
1,3-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene has a molecular weight of 582.48 g/mol, XLogP of 7.75, 6 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)sulfonylcyclopentyl]phenyl]propan-2-yl]oxybenzene is sourced from PubChem (CID 118220770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).