1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene

C26H16F6O6S — CID 19987053

IUPAC1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H16F6O6S/c27-25(28,29)37-21-5-1-3-19(15-21)35-17-7-11-23(12-8-17)39(33,34)24-13-9-18(10-14-24)36-20-4-2-6-22(16-20)38-26(30,31)32/h1-16H
InChIKeyFYNYJEFUYCCUHA-UHFFFAOYSA-N
MW570.46 g/mol
LogP7.90
Rot. Bonds8

About 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene

1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 19987053) has the molecular formula C26H16F6O6S and a molecular weight of 570.46 g/mol. Its IUPAC name is 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
PubChem CID19987053
Molecular FormulaC26H16F6O6S
Molecular Weight570.46 g/mol
Exact Mass570.06
IUPAC Name1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C26H16F6O6S/c27-25(28,29)37-21-5-1-3-19(15-21)35-17-7-11-23(12-8-17)39(33,34)24-13-9-18(10-14-24)36-20-4-2-6-22(16-20)38-26(30,31)32/h1-16H
InChIKeyFYNYJEFUYCCUHA-UHFFFAOYSA-N
XLogP7.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene (CID 19987053) is 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1)c1ccc(Oc2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
The InChIKey is FYNYJEFUYCCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O6S/c27-25(28,29)37-21-5-1-3-19(15-21)35-17-7-11-23(12-8-17)39(33,34)24-13-9-18(10-14-24)36-20-4-2-6-22(16-20)38-26(30,31)32/h1-16H.
What are the key properties of 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene?
1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 570.46 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)-3-[4-[4-[3-(trifluoromethoxy)phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 19987053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).