1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene

C38H24F6O6S — CID 19987056

IUPAC1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H24F6O6S/c39-37(40,41)25-9-5-11-27(21-25)47-29-13-7-15-31(23-29)49-33-17-1-3-19-35(33)51(45,46)36-20-4-2-18-34(36)50-32-16-8-14-30(24-32)48-28-12-6-10-26(22-28)38(42,43)44/h1-24H
InChIKeyVRGPYBNIYPUEFO-UHFFFAOYSA-N
MW722.66 g/mol
LogP11.73
Rot. Bonds10

About 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene

1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene (PubChem CID 19987056) has the molecular formula C38H24F6O6S and a molecular weight of 722.66 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
PubChem CID19987056
Molecular FormulaC38H24F6O6S
Molecular Weight722.66 g/mol
Exact Mass722.12
IUPAC Name1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H24F6O6S/c39-37(40,41)25-9-5-11-27(21-25)47-29-13-7-15-31(23-29)49-33-17-1-3-19-35(33)51(45,46)36-20-4-2-18-34(36)50-32-16-8-14-30(24-32)48-28-12-6-10-26(22-28)38(42,43)44/h1-24H
InChIKeyVRGPYBNIYPUEFO-UHFFFAOYSA-N
XLogP11.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.66
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene (CID 19987056) is 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene is O=S(=O)(c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccccc1Oc1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene?
The InChIKey is VRGPYBNIYPUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F6O6S/c39-37(40,41)25-9-5-11-27(21-25)47-29-13-7-15-31(23-29)49-33-17-1-3-19-35(33)51(45,46)36-20-4-2-18-34(36)50-32-16-8-14-30(24-32)48-28-12-6-10-26(22-28)38(42,43)44/h1-24H.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene?
1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene has a molecular weight of 722.66 g/mol, XLogP of 11.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenoxy]phenoxy]-2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 19987056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).