[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate

C26H16F6O7S2 — CID 22336491

IUPAC[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O7S2/c27-25(28,29)40(33,34)38-23-13-5-19(6-14-23)17-1-9-21(10-2-17)37-22-11-3-18(4-12-22)20-7-15-24(16-8-20)39-41(35,36)26(30,31)32/h1-16H
InChIKeyOJPKWXPFXHJFNW-UHFFFAOYSA-N
MW618.53 g/mol
LogP7.27
Rot. Bonds8

About [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate

[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 22336491) has the molecular formula C26H16F6O7S2 and a molecular weight of 618.53 g/mol. Its IUPAC name is [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID22336491
Molecular FormulaC26H16F6O7S2
Molecular Weight618.53 g/mol
Exact Mass618.02
IUPAC Name[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O7S2/c27-25(28,29)40(33,34)38-23-13-5-19(6-14-23)17-1-9-21(10-2-17)37-22-11-3-18(4-12-22)20-7-15-24(16-8-20)39-41(35,36)26(30,31)32/h1-16H
InChIKeyOJPKWXPFXHJFNW-UHFFFAOYSA-N
XLogP7.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
4,4'-Diphenoxy-1,1'-biphenyl
CID 297555
tFPO-CF2-3cHdFB
CID 20654144
tFPO-CF2-3cHtFB
CID 101507841
tFPO-CF2-5cHtFB
CID 101507846
tFPO-CF2-4cHdFB
CID 117713181
tFPO-CF2-5cHdFB
CID 117713184
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 117713239
tFPO-CF2-2cHdFB
CID 117713266

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate (CID 22336491) is [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(Oc3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is OJPKWXPFXHJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O7S2/c27-25(28,29)40(33,34)38-23-13-5-19(6-14-23)17-1-9-21(10-2-17)37-22-11-3-18(4-12-22)20-7-15-24(16-8-20)39-41(35,36)26(30,31)32/h1-16H.
What are the key properties of [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate?
[4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 618.53 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22336491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).