1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene

C26H16F6O6S2 — CID 18996449

IUPAC1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)23-13-9-21(10-14-23)37-19-5-1-17(2-6-19)18-3-7-20(8-4-18)38-22-11-15-24(16-12-22)40(35,36)26(30,31)32/h1-16H
InChIKeyGHUCEMPNQAFCAU-UHFFFAOYSA-N
MW602.53 g/mol
LogP7.53
Rot. Bonds7

About 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene

1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene (PubChem CID 18996449) has the molecular formula C26H16F6O6S2 and a molecular weight of 602.53 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
PubChem CID18996449
Molecular FormulaC26H16F6O6S2
Molecular Weight602.53 g/mol
Exact Mass602.03
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene
SMILESO=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)23-13-9-21(10-14-23)37-19-5-1-17(2-6-19)18-3-7-20(8-4-18)38-22-11-15-24(16-12-22)40(35,36)26(30,31)32/h1-16H
InChIKeyGHUCEMPNQAFCAU-UHFFFAOYSA-N
XLogP7.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene (CID 18996449) is 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene is O=S(=O)(c1ccc(Oc2ccc(-c3ccc(Oc4ccc(S(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene?
The InChIKey is GHUCEMPNQAFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)23-13-9-21(10-14-23)37-19-5-1-17(2-6-19)18-3-7-20(8-4-18)38-22-11-15-24(16-12-22)40(35,36)26(30,31)32/h1-16H.
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene?
1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene has a molecular weight of 602.53 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenoxy]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]benzene is sourced from PubChem (CID 18996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).